REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ltj_1_F DATA FIRST_RESID 110 DATA SEQUENCE LQEIYNSNNQ KIVNLKEKVA QLEAQCQEPC KDTVQIHDIT GKDcQDIANK DATA SEQUENCE GAKQSGLYFI KPLKANQQFL VYcEIDGSGN GWTVFQKRLD GSVDFKKNWI DATA SEQUENCE QYKEGFGHLS PTGTTEFWLG NEKIHLISTQ SAIPYALRVE LEDWNGRTST DATA SEQUENCE ADYAMFKVGP EADKYRLTYA YFAGGDAGDA FDGFDFGDDP SDKFFTSHNG DATA SEQUENCE MQFSTWDNDN DKFEGNcAEQ DGSGWWMNKc HAGHLNGVYY QGGTYSKAST DATA SEQUENCE PNGYDNGIIW ATWKTRWYSM KKTTMKIIPF NRLTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 110 L HA 0.000 nan 4.340 nan 0.000 0.249 110 L C 0.000 176.907 176.870 0.061 0.000 1.165 110 L CA 0.000 54.866 54.840 0.043 0.000 0.813 110 L CB 0.000 42.074 42.059 0.024 0.000 0.961 111 Q N 0.710 120.541 119.800 0.052 0.000 2.319 111 Q HA 0.110 4.450 4.340 -0.000 0.000 0.202 111 Q C 1.491 177.549 176.000 0.097 0.000 0.896 111 Q CA 1.006 56.847 55.803 0.063 0.000 0.942 111 Q CB 0.573 29.330 28.738 0.031 0.000 1.083 111 Q HN 0.290 nan 8.270 nan 0.000 0.510 112 E N -0.790 119.459 120.200 0.082 0.000 2.391 112 E HA 0.100 4.450 4.350 -0.000 0.000 0.206 112 E C 1.783 178.418 176.600 0.059 0.000 0.851 112 E CA 0.642 57.081 56.400 0.065 0.000 1.059 112 E CB 0.032 29.755 29.700 0.038 0.000 1.065 112 E HN 0.524 nan 8.360 nan 0.000 0.512 113 I N -0.720 119.889 120.570 0.065 0.000 2.315 113 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 113 I C 2.566 178.712 176.117 0.048 0.000 1.117 113 I CA 1.261 62.589 61.300 0.046 0.000 1.404 113 I CB -0.630 37.399 38.000 0.048 0.000 1.071 113 I HN -0.061 nan 8.210 nan 0.000 0.419 114 Y N 2.523 122.823 120.300 -0.000 0.000 2.200 114 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 114 Y C 2.163 178.063 175.900 -0.000 0.000 1.137 114 Y CA 1.976 60.076 58.100 -0.000 0.000 1.163 114 Y CB -0.592 37.868 38.460 -0.000 0.000 0.988 114 Y HN 0.212 nan 8.280 nan 0.000 0.518 115 N N -0.866 117.859 118.700 0.041 0.000 2.396 115 N HA -0.126 4.614 4.740 -0.000 0.000 0.180 115 N C 1.693 177.149 175.510 -0.089 0.000 1.028 115 N CA 0.867 53.900 53.050 -0.028 0.000 0.893 115 N CB -0.028 38.511 38.487 0.086 0.000 0.967 115 N HN 0.253 nan 8.380 nan 0.000 0.440 116 S N 0.684 116.343 115.700 -0.069 0.000 2.377 116 S HA 0.004 4.474 4.470 -0.000 0.000 0.223 116 S C 1.462 176.006 174.600 -0.095 0.000 1.030 116 S CA 0.598 58.763 58.200 -0.060 0.000 0.970 116 S CB -0.182 62.999 63.200 -0.030 0.000 0.830 116 S HN 0.375 nan 8.310 nan 0.000 0.473 117 N N 2.099 120.717 118.700 -0.137 0.000 2.025 117 N HA -0.113 4.627 4.740 -0.000 0.000 0.194 117 N C 1.384 176.790 175.510 -0.174 0.000 1.044 117 N CA 1.235 54.196 53.050 -0.148 0.000 0.851 117 N CB -0.295 38.087 38.487 -0.175 0.000 1.036 117 N HN 0.298 nan 8.380 nan 0.000 0.422 118 N N 1.028 119.562 118.700 -0.278 0.000 2.132 118 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 118 N C 1.830 177.266 175.510 -0.123 0.000 1.015 118 N CA 1.183 54.099 53.050 -0.223 0.000 0.864 118 N CB -0.349 37.971 38.487 -0.280 0.000 1.006 118 N HN 0.356 nan 8.380 nan 0.000 0.430 119 Q N 1.521 121.258 119.800 -0.105 0.000 2.016 119 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 119 Q C 1.686 177.655 176.000 -0.052 0.000 0.978 119 Q CA 1.580 57.346 55.803 -0.063 0.000 0.833 119 Q CB -0.050 28.658 28.738 -0.049 0.000 0.895 119 Q HN 0.271 nan 8.270 nan 0.000 0.427 120 K N -0.027 120.340 120.400 -0.055 0.000 2.026 120 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 120 K C 2.195 178.770 176.600 -0.042 0.000 1.048 120 K CA 1.585 57.847 56.287 -0.042 0.000 0.929 120 K CB -0.361 32.114 32.500 -0.040 0.000 0.713 120 K HN 0.253 nan 8.250 nan 0.000 0.439 121 I N 1.085 121.623 120.570 -0.054 0.000 2.236 121 I HA -0.325 3.845 4.170 -0.000 0.000 0.249 121 I C 2.262 178.356 176.117 -0.038 0.000 1.102 121 I CA 1.209 62.480 61.300 -0.048 0.000 1.365 121 I CB -0.384 37.578 38.000 -0.063 0.000 1.051 121 I HN -0.023 nan 8.210 nan 0.000 0.420 122 V N 1.181 121.071 119.914 -0.041 0.000 2.343 122 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 122 V C 2.133 178.213 176.094 -0.023 0.000 1.051 122 V CA 1.941 64.223 62.300 -0.030 0.000 1.036 122 V CB -0.742 31.063 31.823 -0.030 0.000 0.654 122 V HN 0.479 nan 8.190 nan 0.000 0.451 123 N N 0.052 118.738 118.700 -0.024 0.000 2.135 123 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 123 N C 1.786 177.286 175.510 -0.017 0.000 1.027 123 N CA 1.125 54.164 53.050 -0.019 0.000 0.849 123 N CB -0.509 37.967 38.487 -0.019 0.000 1.002 123 N HN 0.328 nan 8.380 nan 0.000 0.425 124 L N 2.328 123.539 121.223 -0.020 0.000 2.021 124 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 124 L C 1.896 178.757 176.870 -0.015 0.000 1.074 124 L CA 1.813 56.643 54.840 -0.017 0.000 0.760 124 L CB -0.733 41.314 42.059 -0.020 0.000 0.889 124 L HN 0.038 nan 8.230 nan 0.000 0.433 125 K N -0.601 119.789 120.400 -0.016 0.000 2.152 125 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 125 K C 1.959 178.553 176.600 -0.011 0.000 1.048 125 K CA 1.847 58.126 56.287 -0.013 0.000 0.933 125 K CB -0.147 32.344 32.500 -0.014 0.000 0.721 125 K HN 0.564 nan 8.250 nan 0.000 0.447 126 E N 0.502 120.695 120.200 -0.011 0.000 2.107 126 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 126 E C 1.959 178.554 176.600 -0.009 0.000 0.982 126 E CA 0.766 57.160 56.400 -0.010 0.000 0.809 126 E CB 0.096 29.790 29.700 -0.010 0.000 0.756 126 E HN 0.180 nan 8.360 nan 0.000 0.459 127 K N 0.846 121.240 120.400 -0.010 0.000 2.097 127 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 127 K C 2.017 178.613 176.600 -0.008 0.000 1.049 127 K CA 0.791 57.073 56.287 -0.009 0.000 0.933 127 K CB 0.129 32.623 32.500 -0.009 0.000 0.717 127 K HN -0.057 nan 8.250 nan 0.000 0.442 128 V N 1.034 120.943 119.914 -0.008 0.000 2.295 128 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 128 V C 2.344 178.435 176.094 -0.006 0.000 1.049 128 V CA 1.983 64.278 62.300 -0.007 0.000 1.024 128 V CB -0.641 31.178 31.823 -0.007 0.000 0.648 128 V HN 0.470 nan 8.190 nan 0.000 0.447 129 A N -0.843 121.973 122.820 -0.006 0.000 1.972 129 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 129 A C 2.150 179.731 177.584 -0.005 0.000 1.169 129 A CA 2.028 54.062 52.037 -0.006 0.000 0.635 129 A CB -0.415 18.581 19.000 -0.006 0.000 0.810 129 A HN 0.640 nan 8.150 nan 0.000 0.446 130 Q N -1.304 118.492 119.800 -0.006 0.000 2.187 130 Q HA 0.013 4.353 4.340 -0.000 0.000 0.199 130 Q C 2.009 178.006 176.000 -0.005 0.000 0.957 130 Q CA 1.008 56.808 55.803 -0.005 0.000 0.857 130 Q CB -0.234 28.501 28.738 -0.006 0.000 0.929 130 Q HN 0.588 nan 8.270 nan 0.000 0.453 131 L N 1.334 122.554 121.223 -0.005 0.000 2.042 131 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 131 L C 2.068 178.935 176.870 -0.005 0.000 1.076 131 L CA 1.920 56.757 54.840 -0.005 0.000 0.749 131 L CB -0.485 41.571 42.059 -0.005 0.000 0.893 131 L HN 0.221 nan 8.230 nan 0.000 0.432 132 E N -0.461 119.736 120.200 -0.005 0.000 2.097 132 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 132 E C 1.978 178.575 176.600 -0.004 0.000 1.000 132 E CA 1.309 57.706 56.400 -0.004 0.000 0.804 132 E CB -0.209 29.488 29.700 -0.004 0.000 0.740 132 E HN 0.658 nan 8.360 nan 0.000 0.454 133 A N 0.232 123.049 122.820 -0.004 0.000 2.172 133 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 133 A C 1.675 179.257 177.584 -0.005 0.000 1.154 133 A CA 0.809 52.843 52.037 -0.005 0.000 0.701 133 A CB 0.028 19.025 19.000 -0.005 0.000 0.789 133 A HN 0.172 nan 8.150 nan 0.000 0.465 134 Q N -1.685 118.112 119.800 -0.005 0.000 2.247 134 Q HA 0.175 4.515 4.340 -0.000 0.000 0.204 134 Q C 0.423 176.420 176.000 -0.005 0.000 0.872 134 Q CA 0.282 56.082 55.803 -0.005 0.000 0.951 134 Q CB -0.096 28.640 28.738 -0.005 0.000 1.099 134 Q HN 0.631 nan 8.270 nan 0.000 0.501 135 C N 0.733 120.030 119.300 -0.004 0.000 2.969 135 C HA 0.287 4.747 4.460 -0.000 0.000 0.260 135 C C 1.561 176.549 174.990 -0.004 0.000 1.618 135 C CA -0.501 58.515 59.018 -0.004 0.000 1.774 135 C CB 0.217 27.955 27.740 -0.004 0.000 3.063 135 C HN 0.307 nan 8.230 nan 0.000 0.506 136 Q N 0.781 120.578 119.800 -0.004 0.000 2.204 136 Q HA 0.123 4.463 4.340 -0.000 0.000 0.198 136 Q C 0.797 176.794 176.000 -0.004 0.000 0.946 136 Q CA 0.817 56.618 55.803 -0.004 0.000 0.859 136 Q CB 0.028 28.763 28.738 -0.004 0.000 0.946 136 Q HN 0.603 nan 8.270 nan 0.000 0.474 137 E N 2.292 122.489 120.200 -0.005 0.000 2.418 137 E HA 0.143 4.493 4.350 -0.000 0.000 0.261 137 E C -1.870 174.727 176.600 -0.006 0.000 1.070 137 E CA -1.088 55.308 56.400 -0.006 0.000 0.931 137 E CB -0.104 29.592 29.700 -0.007 0.000 0.954 137 E HN 0.109 nan 8.360 nan 0.000 0.439 138 P HA 0.235 nan 4.420 nan 0.000 0.280 138 P C -0.582 176.714 177.300 -0.007 0.000 1.272 138 P CA -0.606 62.490 63.100 -0.005 0.000 0.819 138 P CB 0.631 32.328 31.700 -0.005 0.000 1.122 139 C N 0.753 120.049 119.300 -0.006 0.000 2.679 139 C HA 0.118 4.578 4.460 -0.000 0.000 0.417 139 C C 1.000 175.984 174.990 -0.010 0.000 1.302 139 C CA -0.205 58.808 59.018 -0.007 0.000 1.973 139 C CB -0.981 26.755 27.740 -0.006 0.000 2.715 139 C HN 0.493 nan 8.230 nan 0.000 0.628 140 K N 2.074 122.467 120.400 -0.012 0.000 2.339 140 K HA 0.097 4.417 4.320 -0.000 0.000 0.286 140 K C -0.227 176.362 176.600 -0.017 0.000 1.050 140 K CA -0.116 56.162 56.287 -0.016 0.000 0.956 140 K CB 0.377 32.866 32.500 -0.018 0.000 0.990 140 K HN 0.693 nan 8.250 nan 0.000 0.475 141 D N 2.887 123.275 120.400 -0.020 0.000 2.277 141 D HA -0.003 4.637 4.640 -0.000 0.000 0.249 141 D C 0.966 177.250 176.300 -0.027 0.000 1.134 141 D CA -0.176 53.812 54.000 -0.021 0.000 0.863 141 D CB 1.619 42.407 40.800 -0.020 0.000 1.143 141 D HN 0.692 nan 8.370 nan 0.000 0.458 142 T N 0.115 114.655 114.554 -0.023 0.000 2.995 142 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 142 T C 1.172 175.854 174.700 -0.031 0.000 1.091 142 T CA 0.488 62.573 62.100 -0.025 0.000 1.128 142 T CB -0.331 68.528 68.868 -0.016 0.000 0.891 142 T HN 0.223 nan 8.240 nan 0.000 0.492 143 V N 0.103 119.998 119.914 -0.031 0.000 2.465 143 V HA 0.658 4.778 4.120 -0.000 0.000 0.279 143 V C -0.898 175.156 176.094 -0.067 0.000 1.045 143 V CA -0.897 61.381 62.300 -0.038 0.000 0.938 143 V CB 1.327 33.135 31.823 -0.024 0.000 0.986 143 V HN 0.273 nan 8.190 nan 0.000 0.467 144 Q N 4.557 124.295 119.800 -0.104 0.000 2.423 144 Q HA 0.617 4.957 4.340 -0.000 0.000 0.278 144 Q C -1.045 174.823 176.000 -0.219 0.000 1.097 144 Q CA -0.570 55.138 55.803 -0.159 0.000 0.809 144 Q CB 3.084 31.701 28.738 -0.203 0.000 1.391 144 Q HN 0.894 nan 8.270 nan 0.000 0.428 145 I N 1.885 122.315 120.570 -0.233 0.000 2.339 145 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 145 I C -0.146 175.775 176.117 -0.328 0.000 0.994 145 I CA -0.740 60.388 61.300 -0.286 0.000 1.191 145 I CB 0.849 38.675 38.000 -0.289 0.000 1.343 145 I HN 0.445 nan 8.210 nan 0.000 0.458 146 H N 3.782 122.558 119.070 -0.489 0.000 2.852 146 H HA 0.002 4.558 4.556 -0.000 0.000 0.362 146 H C 0.265 175.469 175.328 -0.207 0.000 1.122 146 H CA 0.412 56.193 56.048 -0.445 0.000 1.419 146 H CB 0.681 29.898 29.762 -0.908 0.000 1.401 146 H HN 0.542 nan 8.280 nan 0.000 0.609 147 D N 1.074 121.481 120.400 0.012 0.000 2.149 147 D HA -0.011 4.629 4.640 -0.000 0.000 0.201 147 D C 0.224 176.599 176.300 0.125 0.000 0.972 147 D CA 0.601 54.640 54.000 0.065 0.000 0.835 147 D CB 0.068 40.891 40.800 0.038 0.000 0.966 147 D HN 0.426 nan 8.370 nan 0.000 0.476 148 I N 1.743 122.419 120.570 0.175 0.000 2.741 148 I HA 0.018 4.188 4.170 -0.000 0.000 0.288 148 I C 0.689 176.947 176.117 0.234 0.000 1.192 148 I CA 0.218 61.632 61.300 0.190 0.000 1.426 148 I CB 0.160 38.286 38.000 0.210 0.000 1.367 148 I HN 0.055 nan 8.210 nan 0.000 0.563 149 T N 2.241 116.876 114.554 0.135 0.000 2.907 149 T HA 0.928 5.278 4.350 -0.000 0.000 0.290 149 T C -0.188 174.534 174.700 0.036 0.000 1.066 149 T CA -0.514 61.654 62.100 0.113 0.000 1.012 149 T CB 2.357 71.288 68.868 0.104 0.000 1.184 149 T HN 0.858 nan 8.240 nan 0.000 0.522 150 G N -0.178 108.623 108.800 0.003 0.000 2.490 150 G HA2 0.380 4.340 3.960 -0.000 0.000 0.308 150 G HA3 0.380 4.340 3.960 -0.000 0.000 0.308 150 G C -0.223 174.657 174.900 -0.033 0.000 1.286 150 G CA -0.745 44.342 45.100 -0.021 0.000 0.825 150 G HN 0.658 nan 8.290 nan 0.000 0.479 151 K N -0.313 120.075 120.400 -0.020 0.000 2.155 151 K HA 0.154 4.474 4.320 -0.000 0.000 0.203 151 K C 0.222 176.828 176.600 0.010 0.000 1.052 151 K CA 1.793 58.080 56.287 -0.000 0.000 0.948 151 K CB -0.044 32.472 32.500 0.025 0.000 0.728 151 K HN 0.662 nan 8.250 nan 0.000 0.448 152 D N -3.395 117.006 120.400 0.003 0.000 2.713 152 D HA 0.070 4.710 4.640 -0.000 0.000 0.306 152 D C 0.313 176.584 176.300 -0.048 0.000 1.299 152 D CA -0.762 53.251 54.000 0.021 0.000 0.823 152 D CB 0.163 41.057 40.800 0.157 0.000 1.353 152 D HN -0.203 nan 8.370 nan 0.000 0.447 153 c N -0.835 117.731 118.600 -0.056 0.000 2.413 153 c HA -0.100 4.470 4.570 -0.000 0.000 0.277 153 c C 2.382 176.367 174.090 -0.175 0.000 1.265 153 c CA 1.409 57.638 56.329 -0.167 0.000 1.752 153 c CB -1.062 41.373 42.510 -0.126 0.000 1.998 153 c HN 0.676 nan 8.230 nan 0.000 0.489 154 Q N 1.580 121.309 119.800 -0.117 0.000 2.050 154 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 154 Q C 1.615 177.534 176.000 -0.136 0.000 0.980 154 Q CA 2.246 57.957 55.803 -0.153 0.000 0.840 154 Q CB -0.662 27.973 28.738 -0.172 0.000 0.898 154 Q HN 0.681 nan 8.270 nan 0.000 0.424 155 D N -0.708 119.631 120.400 -0.101 0.000 2.106 155 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 155 D C 1.730 177.969 176.300 -0.101 0.000 0.997 155 D CA 1.798 55.748 54.000 -0.084 0.000 0.834 155 D CB -0.218 40.550 40.800 -0.053 0.000 0.956 155 D HN 0.405 nan 8.370 nan 0.000 0.448 156 I N 0.266 120.751 120.570 -0.141 0.000 2.264 156 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 156 I C 2.420 178.427 176.117 -0.184 0.000 1.111 156 I CA 1.059 62.251 61.300 -0.180 0.000 1.382 156 I CB -0.289 37.497 38.000 -0.356 0.000 1.060 156 I HN 0.088 nan 8.210 nan 0.000 0.418 157 A N 1.092 123.793 122.820 -0.199 0.000 1.855 157 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 157 A C 2.040 179.559 177.584 -0.108 0.000 1.191 157 A CA 1.869 53.810 52.037 -0.161 0.000 0.613 157 A CB -0.733 18.170 19.000 -0.162 0.000 0.829 157 A HN 0.399 nan 8.150 nan 0.000 0.442 158 N N 0.365 119.003 118.700 -0.103 0.000 2.258 158 N HA -0.156 4.584 4.740 -0.000 0.000 0.187 158 N C 1.325 176.800 175.510 -0.058 0.000 1.012 158 N CA 1.464 54.467 53.050 -0.079 0.000 0.870 158 N CB -0.342 38.097 38.487 -0.080 0.000 0.977 158 N HN 0.594 nan 8.380 nan 0.000 0.434 159 K N -0.629 119.738 120.400 -0.055 0.000 2.486 159 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 159 K C 1.067 177.654 176.600 -0.022 0.000 1.033 159 K CA 0.624 56.892 56.287 -0.032 0.000 1.004 159 K CB 0.373 32.859 32.500 -0.022 0.000 0.798 159 K HN 0.310 nan 8.250 nan 0.000 0.495 160 G N 0.666 109.446 108.800 -0.032 0.000 2.336 160 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.194 160 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.194 160 G C 0.209 175.102 174.900 -0.013 0.000 0.999 160 G CA -0.284 44.805 45.100 -0.018 0.000 0.669 160 G HN 0.389 nan 8.290 nan 0.000 0.482 161 A N 0.144 122.953 122.820 -0.018 0.000 2.598 161 A HA 0.475 4.795 4.320 -0.000 0.000 0.239 161 A C 0.946 178.511 177.584 -0.032 0.000 1.032 161 A CA 1.770 53.804 52.037 -0.004 0.000 0.760 161 A CB 0.249 19.195 19.000 -0.089 0.000 0.946 161 A HN 0.444 nan 8.150 nan 0.000 0.512 162 K N 0.005 120.404 120.400 -0.001 0.000 2.469 162 K HA 0.202 4.522 4.320 -0.000 0.000 0.204 162 K C 0.015 176.609 176.600 -0.010 0.000 1.047 162 K CA 0.269 56.550 56.287 -0.011 0.000 1.072 162 K CB 0.404 32.907 32.500 0.005 0.000 0.863 162 K HN 0.809 nan 8.250 nan 0.000 0.530 163 Q N 0.022 119.808 119.800 -0.024 0.000 2.271 163 Q HA 0.398 4.738 4.340 -0.000 0.000 0.268 163 Q C -1.125 174.823 176.000 -0.087 0.000 1.021 163 Q CA -0.437 55.344 55.803 -0.037 0.000 0.802 163 Q CB 1.637 30.380 28.738 0.009 0.000 1.282 163 Q HN 0.010 nan 8.270 nan 0.000 0.431 164 S N 1.249 116.906 115.700 -0.071 0.000 2.572 164 S HA 0.717 5.187 4.470 -0.000 0.000 0.279 164 S C 0.105 174.611 174.600 -0.158 0.000 1.341 164 S CA 0.674 58.788 58.200 -0.144 0.000 1.043 164 S CB 0.989 64.145 63.200 -0.074 0.000 0.887 164 S HN 0.862 nan 8.310 nan 0.000 0.516 165 G N 1.038 109.649 108.800 -0.315 0.000 2.345 165 G HA2 0.218 4.178 3.960 -0.000 0.000 0.285 165 G HA3 0.218 4.178 3.960 -0.000 0.000 0.285 165 G C -1.790 173.018 174.900 -0.153 0.000 1.297 165 G CA -1.148 43.842 45.100 -0.185 0.000 0.875 165 G HN 0.618 nan 8.290 nan 0.000 0.506 166 L N 0.441 121.605 121.223 -0.098 0.000 2.331 166 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 166 L C -0.652 176.029 176.870 -0.315 0.000 1.106 166 L CA -0.347 54.417 54.840 -0.127 0.000 0.824 166 L CB 0.501 42.468 42.059 -0.154 0.000 1.142 166 L HN 0.520 nan 8.230 nan 0.000 0.443 167 Y N 1.591 121.748 120.300 -0.239 0.000 2.615 167 Y HA 0.512 5.062 4.550 -0.000 0.000 0.341 167 Y C -0.552 175.166 175.900 -0.303 0.000 1.089 167 Y CA -0.807 57.162 58.100 -0.219 0.000 1.049 167 Y CB 1.779 40.152 38.460 -0.146 0.000 1.296 167 Y HN 0.201 nan 8.280 nan 0.000 0.470 168 F N 3.162 123.153 119.950 0.069 0.000 2.420 168 F HA 0.654 5.181 4.527 -0.000 0.000 0.342 168 F C 0.143 175.866 175.800 -0.129 0.000 1.113 168 F CA -1.100 56.860 58.000 -0.067 0.000 1.059 168 F CB 1.096 40.061 39.000 -0.059 0.000 1.128 168 F HN 0.264 nan 8.300 nan 0.000 0.475 169 I N 0.133 120.621 120.570 -0.136 0.000 3.002 169 I HA 0.676 4.846 4.170 -0.000 0.000 0.310 169 I C -1.229 174.647 176.117 -0.402 0.000 1.087 169 I CA -1.091 60.066 61.300 -0.237 0.000 1.017 169 I CB 2.582 40.428 38.000 -0.257 0.000 1.226 169 I HN 0.534 nan 8.210 nan 0.000 0.443 170 K N 4.127 124.395 120.400 -0.220 0.000 2.790 170 K HA 0.491 4.811 4.320 -0.000 0.000 0.253 170 K C -2.849 173.731 176.600 -0.033 0.000 1.082 170 K CA -1.302 54.904 56.287 -0.136 0.000 1.067 170 K CB 1.531 33.987 32.500 -0.074 0.000 1.284 170 K HN 0.378 nan 8.250 nan 0.000 0.529 171 P HA -0.126 nan 4.420 nan 0.000 0.270 171 P C 1.002 178.325 177.300 0.040 0.000 1.216 171 P CA -0.506 62.624 63.100 0.051 0.000 0.788 171 P CB 0.546 32.298 31.700 0.087 0.000 0.883 172 L N 1.585 122.828 121.223 0.033 0.000 1.956 172 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 172 L C 1.619 178.504 176.870 0.025 0.000 1.073 172 L CA 2.200 57.054 54.840 0.024 0.000 0.762 172 L CB -1.684 40.388 42.059 0.023 0.000 0.889 172 L HN 0.469 nan 8.230 nan 0.000 0.433 173 K N 0.057 120.470 120.400 0.021 0.000 2.591 173 K HA 0.158 4.478 4.320 -0.000 0.000 0.197 173 K C 0.508 177.130 176.600 0.037 0.000 1.026 173 K CA -0.063 56.237 56.287 0.022 0.000 1.127 173 K CB -0.149 32.356 32.500 0.010 0.000 0.871 173 K HN 0.220 nan 8.250 nan 0.000 0.507 174 A N 1.454 124.307 122.820 0.055 0.000 2.366 174 A HA 0.140 4.460 4.320 -0.000 0.000 0.272 174 A C 0.668 178.297 177.584 0.074 0.000 1.135 174 A CA -0.596 51.495 52.037 0.090 0.000 0.804 174 A CB 0.296 19.389 19.000 0.156 0.000 1.064 174 A HN 0.171 nan 8.150 nan 0.000 0.499 175 N N 0.447 119.192 118.700 0.075 0.000 2.453 175 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 175 N C 0.480 176.023 175.510 0.054 0.000 1.041 175 N CA 1.063 54.146 53.050 0.056 0.000 0.900 175 N CB 0.048 38.566 38.487 0.051 0.000 0.961 175 N HN 0.848 nan 8.380 nan 0.000 0.443 176 Q N -0.225 119.625 119.800 0.084 0.000 2.776 176 Q HA 0.059 4.399 4.340 -0.000 0.000 0.289 176 Q C -1.711 174.361 176.000 0.120 0.000 0.912 176 Q CA -0.689 55.154 55.803 0.067 0.000 0.789 176 Q CB 0.936 29.707 28.738 0.056 0.000 1.498 176 Q HN 0.069 nan 8.270 nan 0.000 0.408 177 Q N 1.258 121.077 119.800 0.031 0.000 2.306 177 Q HA 0.653 4.993 4.340 -0.000 0.000 0.241 177 Q C -0.639 175.439 176.000 0.130 0.000 0.948 177 Q CA -0.290 55.501 55.803 -0.020 0.000 0.886 177 Q CB 0.578 29.235 28.738 -0.135 0.000 1.227 177 Q HN 0.413 nan 8.270 nan 0.000 0.457 178 F N -1.346 118.703 119.950 0.166 0.000 2.675 178 F HA 0.707 5.234 4.527 -0.000 0.000 0.324 178 F C -1.538 174.468 175.800 0.343 0.000 1.106 178 F CA -1.845 56.289 58.000 0.225 0.000 0.970 178 F CB 0.777 39.835 39.000 0.097 0.000 1.385 178 F HN 0.487 nan 8.300 nan 0.000 0.489 179 L N 2.600 124.061 121.223 0.395 0.000 2.307 179 L HA 0.823 5.163 4.340 -0.000 0.000 0.282 179 L C -0.526 176.404 176.870 0.099 0.000 1.051 179 L CA -0.582 54.285 54.840 0.045 0.000 0.804 179 L CB 1.517 43.491 42.059 -0.142 0.000 1.197 179 L HN 0.790 nan 8.230 nan 0.000 0.431 180 V N 1.804 121.723 119.914 0.008 0.000 3.167 180 V HA 0.542 4.662 4.120 -0.000 0.000 0.310 180 V C -1.539 174.585 176.094 0.049 0.000 1.207 180 V CA -1.014 61.328 62.300 0.069 0.000 1.059 180 V CB 1.543 33.450 31.823 0.140 0.000 1.079 180 V HN 0.686 nan 8.190 nan 0.000 0.446 181 Y N 0.602 120.885 120.300 -0.028 0.000 2.342 181 Y HA 0.719 5.269 4.550 -0.000 0.000 0.338 181 Y C -0.236 175.707 175.900 0.072 0.000 0.965 181 Y CA -0.630 57.472 58.100 0.005 0.000 1.159 181 Y CB 0.992 39.427 38.460 -0.042 0.000 1.157 181 Y HN 0.925 nan 8.280 nan 0.000 0.486 182 c N 5.915 124.251 118.600 -0.440 0.000 2.330 182 c HA 0.326 4.896 4.570 -0.000 0.000 0.344 182 c C -0.025 173.776 174.090 -0.482 0.000 1.273 182 c CA -0.671 55.443 56.329 -0.357 0.000 1.879 182 c CB 0.358 42.568 42.510 -0.500 0.000 2.376 182 c HN 0.835 nan 8.230 nan 0.000 0.534 183 E N 3.235 123.366 120.200 -0.116 0.000 2.092 183 E HA 0.538 4.888 4.350 -0.000 0.000 0.271 183 E C -1.212 175.417 176.600 0.049 0.000 0.919 183 E CA -0.198 56.216 56.400 0.023 0.000 0.760 183 E CB 0.550 30.361 29.700 0.186 0.000 1.106 183 E HN 0.643 nan 8.360 nan 0.000 0.408 184 I N 5.049 125.606 120.570 -0.022 0.000 2.410 184 I HA 0.187 4.357 4.170 -0.000 0.000 0.286 184 I C -0.103 176.023 176.117 0.015 0.000 1.009 184 I CA -1.025 60.261 61.300 -0.023 0.000 1.111 184 I CB 1.243 39.178 38.000 -0.109 0.000 1.262 184 I HN 0.534 nan 8.210 nan 0.000 0.443 185 D N 4.597 125.028 120.400 0.051 0.000 2.451 185 D HA 0.150 4.790 4.640 -0.000 0.000 0.259 185 D C 1.242 177.550 176.300 0.012 0.000 1.201 185 D CA -0.742 53.285 54.000 0.044 0.000 1.028 185 D CB 0.861 41.710 40.800 0.081 0.000 1.095 185 D HN 0.544 nan 8.370 nan 0.000 0.539 186 G N -1.513 107.293 108.800 0.010 0.000 2.990 186 G HA2 0.025 3.985 3.960 -0.000 0.000 0.206 186 G HA3 0.025 3.985 3.960 -0.000 0.000 0.206 186 G C 0.391 175.286 174.900 -0.008 0.000 1.169 186 G CA -0.090 45.009 45.100 -0.001 0.000 0.819 186 G HN 0.339 nan 8.290 nan 0.000 0.517 187 S N -0.596 115.099 115.700 -0.008 0.000 2.749 187 S HA 0.406 4.876 4.470 -0.000 0.000 0.246 187 S C 1.496 176.071 174.600 -0.042 0.000 1.023 187 S CA 0.181 58.368 58.200 -0.022 0.000 1.012 187 S CB 0.733 63.924 63.200 -0.016 0.000 0.942 187 S HN 1.007 nan 8.310 nan 0.000 0.531 188 G N 2.308 111.080 108.800 -0.045 0.000 2.153 188 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 188 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 188 G C -0.368 174.471 174.900 -0.103 0.000 0.994 188 G CA -0.198 44.860 45.100 -0.071 0.000 0.698 188 G HN 0.573 nan 8.290 nan 0.000 0.521 189 N N 0.334 118.978 118.700 -0.092 0.000 2.472 189 N HA 0.533 5.273 4.740 -0.000 0.000 0.277 189 N C 0.377 175.801 175.510 -0.144 0.000 1.081 189 N CA 0.513 53.458 53.050 -0.174 0.000 0.973 189 N CB 1.483 39.869 38.487 -0.169 0.000 1.105 189 N HN 0.411 nan 8.380 nan 0.000 0.470 190 G N 1.584 110.245 108.800 -0.231 0.000 2.588 190 G HA2 0.341 4.301 3.960 -0.000 0.000 0.312 190 G HA3 0.341 4.301 3.960 -0.000 0.000 0.312 190 G C -1.225 173.596 174.900 -0.132 0.000 1.257 190 G CA -0.567 44.440 45.100 -0.155 0.000 0.994 190 G HN 0.460 nan 8.290 nan 0.000 0.498 191 W N 1.034 122.299 121.300 -0.059 0.000 2.376 191 W HA 0.549 5.209 4.660 -0.000 0.000 0.322 191 W C 0.570 177.095 176.519 0.011 0.000 1.160 191 W CA -0.519 56.824 57.345 -0.004 0.000 1.218 191 W CB 2.184 31.641 29.460 -0.004 0.000 1.205 191 W HN 0.365 nan 8.180 nan 0.000 0.559 192 T N 2.973 117.713 114.554 0.309 0.000 2.821 192 T HA 0.444 4.794 4.350 -0.000 0.000 0.307 192 T C -0.895 173.975 174.700 0.282 0.000 1.034 192 T CA -0.589 61.654 62.100 0.239 0.000 0.953 192 T CB -0.095 68.885 68.868 0.188 0.000 0.968 192 T HN 0.187 nan 8.240 nan 0.000 0.462 193 V N 7.994 128.082 119.914 0.291 0.000 2.508 193 V HA 0.282 4.402 4.120 -0.000 0.000 0.281 193 V C 0.838 177.108 176.094 0.294 0.000 1.041 193 V CA -0.250 62.180 62.300 0.215 0.000 1.016 193 V CB -0.072 31.934 31.823 0.305 0.000 0.984 193 V HN 0.947 nan 8.190 nan 0.000 0.478 194 F N 1.186 121.158 119.950 0.037 0.000 2.682 194 F HA 0.499 5.026 4.527 -0.000 0.000 0.308 194 F C 0.409 175.930 175.800 -0.465 0.000 1.093 194 F CA -0.193 57.733 58.000 -0.123 0.000 1.244 194 F CB 0.298 39.133 39.000 -0.275 0.000 1.052 194 F HN 0.450 nan 8.300 nan 0.000 0.573 195 Q N 1.872 121.273 119.800 -0.665 0.000 2.340 195 Q HA 0.475 4.815 4.340 -0.000 0.000 0.276 195 Q C -1.984 173.624 176.000 -0.653 0.000 1.048 195 Q CA -0.544 54.923 55.803 -0.559 0.000 0.832 195 Q CB 2.739 31.459 28.738 -0.030 0.000 1.373 195 Q HN 0.245 nan 8.270 nan 0.000 0.409 196 K N 2.339 122.363 120.400 -0.626 0.000 2.588 196 K HA 0.481 4.801 4.320 -0.000 0.000 0.250 196 K C -1.725 174.782 176.600 -0.156 0.000 0.972 196 K CA -0.377 55.676 56.287 -0.389 0.000 0.821 196 K CB 1.101 33.365 32.500 -0.393 0.000 1.249 196 K HN 0.435 nan 8.250 nan 0.000 0.442 197 R N 4.166 124.582 120.500 -0.139 0.000 2.561 197 R HA 0.533 4.873 4.340 -0.000 0.000 0.297 197 R C -0.192 176.082 176.300 -0.043 0.000 0.969 197 R CA -0.773 55.269 56.100 -0.097 0.000 0.879 197 R CB 1.085 31.312 30.300 -0.122 0.000 1.178 197 R HN 0.662 nan 8.270 nan 0.000 0.445 198 L N -1.311 119.886 121.223 -0.043 0.000 4.194 198 L HA 0.381 4.721 4.340 -0.000 0.000 0.409 198 L C 0.282 177.103 176.870 -0.081 0.000 1.084 198 L CA 0.268 55.085 54.840 -0.038 0.000 1.510 198 L CB 0.228 42.243 42.059 -0.072 0.000 1.780 198 L HN 0.538 nan 8.230 nan 0.000 0.634 199 D N -0.547 119.649 120.400 -0.341 0.000 2.475 199 D HA 0.215 4.855 4.640 -0.000 0.000 0.306 199 D C 1.293 177.066 176.300 -0.878 0.000 1.304 199 D CA 0.543 54.299 54.000 -0.408 0.000 0.862 199 D CB 0.018 40.726 40.800 -0.153 0.000 1.306 199 D HN 0.466 nan 8.370 nan 0.000 0.494 200 G N 1.123 109.101 108.800 -1.369 0.000 2.198 200 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 200 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 200 G C 1.030 175.749 174.900 -0.301 0.000 1.025 200 G CA 1.095 45.613 45.100 -0.969 0.000 0.769 200 G HN 0.857 nan 8.290 nan 0.000 0.507 201 S N -2.222 113.368 115.700 -0.184 0.000 2.496 201 S HA 0.428 4.898 4.470 -0.000 0.000 0.224 201 S C 0.862 175.485 174.600 0.039 0.000 0.996 201 S CA 0.778 58.946 58.200 -0.053 0.000 0.927 201 S CB 0.715 63.891 63.200 -0.040 0.000 0.774 201 S HN 0.796 nan 8.310 nan 0.000 0.524 202 V N 2.627 122.618 119.914 0.128 0.000 2.483 202 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 202 V C -0.620 175.644 176.094 0.283 0.000 1.035 202 V CA -0.958 61.474 62.300 0.220 0.000 0.896 202 V CB 1.662 33.692 31.823 0.344 0.000 0.986 202 V HN 0.277 nan 8.190 nan 0.000 0.447 203 D N 2.708 123.178 120.400 0.117 0.000 2.295 203 D HA 0.241 4.881 4.640 -0.000 0.000 0.248 203 D C 0.047 176.322 176.300 -0.042 0.000 1.154 203 D CA -0.156 53.895 54.000 0.084 0.000 0.857 203 D CB 0.998 41.781 40.800 -0.028 0.000 1.117 203 D HN 0.341 nan 8.370 nan 0.000 0.468 204 F N 2.154 122.088 119.950 -0.026 0.000 2.692 204 F HA 0.163 4.690 4.527 -0.000 0.000 0.303 204 F C 1.623 177.429 175.800 0.010 0.000 1.114 204 F CA -0.099 57.904 58.000 0.006 0.000 1.361 204 F CB 0.033 39.154 39.000 0.202 0.000 1.063 204 F HN 0.247 nan 8.300 nan 0.000 0.550 205 K N 1.983 122.423 120.400 0.067 0.000 2.307 205 K HA 0.104 4.424 4.320 -0.000 0.000 0.240 205 K C -0.224 176.410 176.600 0.056 0.000 1.214 205 K CA -0.083 56.275 56.287 0.119 0.000 1.149 205 K CB -0.235 32.306 32.500 0.069 0.000 1.668 205 K HN -0.148 nan 8.250 nan 0.000 0.314 206 K N 1.239 121.653 120.400 0.022 0.000 2.258 206 K HA 0.235 4.555 4.320 -0.000 0.000 0.236 206 K C 0.028 176.790 176.600 0.269 0.000 1.008 206 K CA -0.899 55.322 56.287 -0.111 0.000 0.869 206 K CB 0.877 32.858 32.500 -0.865 0.000 1.171 206 K HN 0.481 nan 8.250 nan 0.000 0.447 207 N N -1.207 117.613 118.700 0.199 0.000 2.476 207 N HA 0.069 4.809 4.740 -0.000 0.000 0.287 207 N C 0.913 176.587 175.510 0.273 0.000 1.262 207 N CA -0.658 52.486 53.050 0.157 0.000 0.980 207 N CB 0.228 38.748 38.487 0.054 0.000 1.163 207 N HN 0.684 nan 8.380 nan 0.000 0.592 208 W N 0.096 121.400 121.300 0.007 0.000 2.321 208 W HA -0.145 4.515 4.660 -0.000 0.000 0.306 208 W C 1.252 177.864 176.519 0.155 0.000 1.217 208 W CA 1.177 58.587 57.345 0.108 0.000 1.257 208 W CB -0.150 29.315 29.460 0.007 0.000 1.145 208 W HN 0.488 nan 8.180 nan 0.000 0.509 209 I N 0.502 121.196 120.570 0.207 0.000 2.353 209 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 209 I C 2.542 178.683 176.117 0.039 0.000 1.119 209 I CA 1.333 62.693 61.300 0.101 0.000 1.417 209 I CB -0.459 37.617 38.000 0.127 0.000 1.078 209 I HN 0.032 nan 8.210 nan 0.000 0.421 210 Q N -0.576 119.258 119.800 0.057 0.000 2.167 210 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 210 Q C 1.894 177.944 176.000 0.084 0.000 0.970 210 Q CA 1.421 57.247 55.803 0.040 0.000 0.855 210 Q CB -0.013 28.677 28.738 -0.079 0.000 0.911 210 Q HN 0.501 nan 8.270 nan 0.000 0.438 211 Y N 0.738 121.086 120.300 0.081 0.000 2.420 211 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 211 Y C 2.307 178.099 175.900 -0.180 0.000 1.119 211 Y CA 0.939 59.046 58.100 0.012 0.000 1.229 211 Y CB 0.198 38.587 38.460 -0.117 0.000 1.026 211 Y HN -0.030 nan 8.280 nan 0.000 0.554 212 K N 0.201 120.472 120.400 -0.215 0.000 2.031 212 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 212 K C 1.558 178.023 176.600 -0.225 0.000 1.049 212 K CA 1.638 57.699 56.287 -0.376 0.000 0.939 212 K CB 0.086 32.433 32.500 -0.255 0.000 0.717 212 K HN 0.100 nan 8.250 nan 0.000 0.438 213 E N 0.065 120.204 120.200 -0.102 0.000 2.170 213 E HA 0.091 4.441 4.350 -0.000 0.000 0.191 213 E C 0.718 177.264 176.600 -0.091 0.000 0.981 213 E CA 0.915 57.264 56.400 -0.086 0.000 0.830 213 E CB 0.329 30.012 29.700 -0.028 0.000 0.775 213 E HN 0.521 nan 8.360 nan 0.000 0.470 214 G N 1.097 109.883 108.800 -0.023 0.000 2.617 214 G HA2 0.043 4.003 3.960 -0.000 0.000 0.686 214 G HA3 0.043 4.003 3.960 -0.000 0.000 0.686 214 G C -0.666 174.230 174.900 -0.006 0.000 1.214 214 G CA -0.468 44.595 45.100 -0.062 0.000 0.796 214 G HN 0.147 nan 8.290 nan 0.000 0.654 215 F N -0.718 119.203 119.950 -0.049 0.000 2.685 215 F HA 0.964 5.491 4.527 -0.000 0.000 0.315 215 F C 0.759 176.526 175.800 -0.056 0.000 1.126 215 F CA -0.282 57.644 58.000 -0.124 0.000 0.950 215 F CB 1.213 40.069 39.000 -0.239 0.000 1.360 215 F HN 2.482 nan 8.300 nan 0.000 0.469 216 G N 0.695 109.586 108.800 0.151 0.000 2.582 216 G HA2 0.226 4.186 3.960 -0.000 0.000 0.222 216 G HA3 0.226 4.186 3.960 -0.000 0.000 0.222 216 G C -2.096 172.792 174.900 -0.020 0.000 1.311 216 G CA -0.637 44.575 45.100 0.187 0.000 0.915 216 G HN 1.244 nan 8.290 nan 0.000 0.528 217 H N -1.303 117.822 119.070 0.091 0.000 2.768 217 H HA 0.728 5.284 4.556 -0.000 0.000 0.371 217 H C 0.172 175.423 175.328 -0.128 0.000 1.151 217 H CA -0.659 55.383 56.048 -0.011 0.000 1.165 217 H CB 1.575 31.341 29.762 0.007 0.000 1.722 217 H HN 0.548 nan 8.280 nan 0.000 0.543 218 L N 1.892 123.054 121.223 -0.103 0.000 2.325 218 L HA 0.578 4.918 4.340 -0.000 0.000 0.279 218 L C -0.167 176.667 176.870 -0.061 0.000 1.054 218 L CA -0.564 54.136 54.840 -0.233 0.000 0.804 218 L CB 1.267 43.166 42.059 -0.267 0.000 1.200 218 L HN 0.732 nan 8.230 nan 0.000 0.436 219 S N 0.801 116.482 115.700 -0.032 0.000 2.549 219 S HA 0.500 4.970 4.470 -0.000 0.000 0.280 219 S C -2.459 172.228 174.600 0.146 0.000 1.109 219 S CA -1.303 56.916 58.200 0.033 0.000 0.905 219 S CB 2.210 65.416 63.200 0.010 0.000 1.081 219 S HN 0.280 nan 8.310 nan 0.000 0.477 220 P HA -0.059 nan 4.420 nan 0.000 0.218 220 P C 1.520 178.975 177.300 0.258 0.000 1.149 220 P CA 1.558 64.760 63.100 0.170 0.000 0.817 220 P CB -0.215 31.533 31.700 0.080 0.000 0.785 221 T N -5.180 109.471 114.554 0.162 0.000 3.113 221 T HA 0.200 4.550 4.350 -0.000 0.000 0.256 221 T C 1.473 176.229 174.700 0.094 0.000 1.131 221 T CA 0.433 62.610 62.100 0.128 0.000 1.074 221 T CB -1.240 67.660 68.868 0.053 0.000 0.944 221 T HN 0.222 nan 8.240 nan 0.000 0.516 222 G N 2.160 110.953 108.800 -0.012 0.000 2.323 222 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.292 222 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.292 222 G C 0.387 175.152 174.900 -0.225 0.000 1.040 222 G CA 0.539 45.344 45.100 -0.491 0.000 0.942 222 G HN 1.185 nan 8.290 nan 0.000 0.506 223 T N -3.115 111.376 114.554 -0.105 0.000 3.355 223 T HA 0.582 4.932 4.350 -0.000 0.000 0.276 223 T C 0.075 174.758 174.700 -0.028 0.000 1.003 223 T CA 0.449 62.513 62.100 -0.060 0.000 0.943 223 T CB 1.380 70.228 68.868 -0.034 0.000 1.158 223 T HN 0.790 nan 8.240 nan 0.000 0.513 224 T N 1.033 115.586 114.554 -0.003 0.000 2.912 224 T HA 0.382 4.732 4.350 -0.000 0.000 0.299 224 T C -1.072 173.752 174.700 0.207 0.000 1.052 224 T CA -0.550 61.595 62.100 0.075 0.000 0.996 224 T CB 1.682 70.592 68.868 0.071 0.000 1.070 224 T HN 0.367 nan 8.240 nan 0.000 0.465 225 E N 2.946 123.273 120.200 0.212 0.000 2.366 225 E HA 0.585 4.935 4.350 -0.000 0.000 0.266 225 E C -0.675 176.201 176.600 0.461 0.000 1.051 225 E CA -0.316 56.253 56.400 0.281 0.000 0.884 225 E CB 0.911 30.772 29.700 0.269 0.000 1.006 225 E HN 0.558 nan 8.360 nan 0.000 0.417 226 F N -0.804 119.292 119.950 0.244 0.000 2.890 226 F HA 0.348 4.875 4.527 0.000 0.000 0.326 226 F C -2.297 173.541 175.800 0.064 0.000 1.143 226 F CA -1.308 56.724 58.000 0.054 0.000 0.906 226 F CB 0.881 39.864 39.000 -0.030 0.000 1.303 226 F HN 0.540 nan 8.300 nan 0.000 0.447 227 W N 5.636 126.619 121.300 -0.529 0.000 2.475 227 W HA 0.434 5.093 4.660 -0.000 0.000 0.320 227 W C -0.251 176.146 176.519 -0.203 0.000 1.022 227 W CA -0.968 56.079 57.345 -0.498 0.000 1.240 227 W CB 2.076 30.921 29.460 -1.026 0.000 1.328 227 W HN 0.910 nan 8.180 nan 0.000 0.439 228 L N 5.352 126.390 121.223 -0.308 0.000 2.042 228 L HA 0.140 4.480 4.340 -0.000 0.000 0.210 228 L C 0.860 177.520 176.870 -0.350 0.000 1.076 228 L CA 2.719 57.467 54.840 -0.154 0.000 0.749 228 L CB -0.677 41.361 42.059 -0.033 0.000 0.893 228 L HN 0.664 nan 8.230 nan 0.000 0.432 229 G N -1.686 106.746 108.800 -0.614 0.000 2.801 229 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.648 229 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.648 229 G C -0.006 174.584 174.900 -0.516 0.000 1.415 229 G CA -0.047 44.826 45.100 -0.378 0.000 0.887 229 G HN 0.244 nan 8.290 nan 0.000 0.627 230 N N 0.032 118.411 118.700 -0.536 0.000 2.120 230 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 230 N C 1.993 177.023 175.510 -0.800 0.000 1.024 230 N CA 1.410 53.915 53.050 -0.909 0.000 0.852 230 N CB 0.041 37.476 38.487 -1.753 0.000 1.003 230 N HN 0.613 nan 8.380 nan 0.000 0.424 231 E N 1.677 121.514 120.200 -0.605 0.000 2.085 231 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 231 E C 1.443 177.944 176.600 -0.165 0.000 0.994 231 E CA 1.500 57.824 56.400 -0.127 0.000 0.801 231 E CB 0.112 29.785 29.700 -0.045 0.000 0.743 231 E HN 0.261 nan 8.360 nan 0.000 0.453 232 K N -0.232 119.935 120.400 -0.387 0.000 2.057 232 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 232 K C 2.271 178.706 176.600 -0.275 0.000 1.050 232 K CA 1.485 57.465 56.287 -0.512 0.000 0.935 232 K CB -0.217 31.757 32.500 -0.877 0.000 0.715 232 K HN 0.197 nan 8.250 nan 0.000 0.439 233 I N 0.562 120.934 120.570 -0.329 0.000 2.286 233 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 233 I C 2.556 178.573 176.117 -0.168 0.000 1.115 233 I CA 1.311 62.425 61.300 -0.311 0.000 1.392 233 I CB -0.432 37.215 38.000 -0.589 0.000 1.065 233 I HN 0.244 nan 8.210 nan 0.000 0.418 234 H N 1.622 120.579 119.070 -0.187 0.000 2.321 234 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 234 H C 2.067 177.360 175.328 -0.058 0.000 1.087 234 H CA 1.801 57.803 56.048 -0.076 0.000 1.319 234 H CB -0.262 29.543 29.762 0.071 0.000 1.379 234 H HN 0.196 nan 8.280 nan 0.000 0.501 235 L N -0.311 120.766 121.223 -0.243 0.000 2.017 235 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 235 L C 2.638 179.421 176.870 -0.144 0.000 1.073 235 L CA 1.508 56.214 54.840 -0.223 0.000 0.745 235 L CB -0.459 41.586 42.059 -0.024 0.000 0.894 235 L HN 0.297 nan 8.230 nan 0.000 0.432 236 I N -0.068 120.449 120.570 -0.088 0.000 2.208 236 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 236 I C 2.562 178.433 176.117 -0.409 0.000 1.097 236 I CA 1.722 62.938 61.300 -0.139 0.000 1.363 236 I CB -0.413 37.526 38.000 -0.101 0.000 1.051 236 I HN 0.340 nan 8.210 nan 0.000 0.413 237 S N -0.905 114.563 115.700 -0.388 0.000 2.562 237 S HA -0.029 4.441 4.470 -0.000 0.000 0.221 237 S C 1.462 175.986 174.600 -0.127 0.000 0.975 237 S CA 0.675 58.643 58.200 -0.387 0.000 0.918 237 S CB -0.568 62.494 63.200 -0.230 0.000 0.772 237 S HN 0.562 nan 8.310 nan 0.000 0.531 238 T N -1.027 113.437 114.554 -0.150 0.000 3.266 238 T HA 0.307 4.657 4.350 -0.000 0.000 0.278 238 T C -0.094 174.582 174.700 -0.040 0.000 1.010 238 T CA -0.601 61.443 62.100 -0.093 0.000 0.909 238 T CB -0.335 68.418 68.868 -0.192 0.000 1.122 238 T HN 0.304 nan 8.240 nan 0.000 0.536 239 Q N 2.476 122.295 119.800 0.031 0.000 2.359 239 Q HA 0.307 4.647 4.340 -0.000 0.000 0.249 239 Q C -0.112 175.928 176.000 0.067 0.000 1.181 239 Q CA -0.329 55.507 55.803 0.055 0.000 0.897 239 Q CB 0.285 29.088 28.738 0.108 0.000 1.424 239 Q HN 0.412 nan 8.270 nan 0.000 0.478 240 S N 2.312 118.034 115.700 0.038 0.000 3.722 240 S HA -0.192 4.278 4.470 -0.000 0.000 0.446 240 S C 0.768 175.392 174.600 0.040 0.000 1.120 240 S CA 0.598 58.819 58.200 0.035 0.000 0.854 240 S CB -0.060 63.155 63.200 0.024 0.000 0.669 240 S HN 0.938 nan 8.310 nan 0.000 0.454 241 A N 2.966 125.808 122.820 0.037 0.000 2.596 241 A HA -0.201 4.119 4.320 -0.000 0.000 0.300 241 A C 0.220 177.822 177.584 0.031 0.000 1.495 241 A CA 1.228 53.284 52.037 0.032 0.000 0.769 241 A CB -1.786 17.227 19.000 0.021 0.000 1.047 241 A HN 0.785 nan 8.150 nan 0.000 0.436 242 I N 0.492 121.091 120.570 0.048 0.000 2.586 242 I HA 0.253 4.423 4.170 -0.000 0.000 0.281 242 I C -2.422 173.726 176.117 0.053 0.000 1.145 242 I CA -1.503 59.807 61.300 0.016 0.000 1.073 242 I CB 2.271 40.258 38.000 -0.021 0.000 1.238 242 I HN 0.226 nan 8.210 nan 0.000 0.461 243 P HA 0.238 nan 4.420 nan 0.000 0.275 243 P C -1.388 175.981 177.300 0.115 0.000 1.227 243 P CA 0.169 63.336 63.100 0.112 0.000 0.781 243 P CB 1.022 32.757 31.700 0.059 0.000 0.906 244 Y N 0.788 121.185 120.300 0.161 0.000 2.596 244 Y HA 0.623 5.173 4.550 -0.000 0.000 0.326 244 Y C 0.689 176.763 175.900 0.290 0.000 1.167 244 Y CA -0.462 57.768 58.100 0.217 0.000 1.246 244 Y CB 1.665 40.279 38.460 0.257 0.000 1.347 244 Y HN 0.496 nan 8.280 nan 0.000 0.515 245 A N 1.071 124.177 122.820 0.476 0.000 2.469 245 A HA 0.758 5.078 4.320 -0.000 0.000 0.299 245 A C -2.190 175.602 177.584 0.346 0.000 1.098 245 A CA -0.656 51.629 52.037 0.413 0.000 0.737 245 A CB 1.496 20.720 19.000 0.374 0.000 1.312 245 A HN 0.613 nan 8.150 nan 0.000 0.414 246 L N 0.770 122.141 121.223 0.247 0.000 2.362 246 L HA 0.811 5.151 4.340 -0.000 0.000 0.275 246 L C -0.313 176.641 176.870 0.141 0.000 0.998 246 L CA -0.324 54.542 54.840 0.044 0.000 0.820 246 L CB 1.660 43.484 42.059 -0.391 0.000 1.270 246 L HN 0.782 nan 8.230 nan 0.000 0.415 247 R N 3.994 124.536 120.500 0.070 0.000 2.494 247 R HA 0.783 5.123 4.340 -0.000 0.000 0.305 247 R C -1.820 174.333 176.300 -0.246 0.000 0.959 247 R CA -0.659 55.381 56.100 -0.101 0.000 0.864 247 R CB 1.797 31.893 30.300 -0.340 0.000 1.159 247 R HN 0.594 nan 8.270 nan 0.000 0.446 248 V N 4.569 124.327 119.914 -0.259 0.000 2.357 248 V HA 0.287 4.407 4.120 -0.000 0.000 0.284 248 V C -0.386 175.423 176.094 -0.475 0.000 1.018 248 V CA -0.544 61.522 62.300 -0.391 0.000 0.841 248 V CB 1.431 32.941 31.823 -0.521 0.000 0.991 248 V HN 0.808 nan 8.190 nan 0.000 0.437 249 E N 5.144 125.073 120.200 -0.452 0.000 2.133 249 E HA 0.489 4.839 4.350 -0.000 0.000 0.274 249 E C -1.297 175.045 176.600 -0.430 0.000 0.930 249 E CA -0.715 55.423 56.400 -0.436 0.000 0.770 249 E CB 2.137 31.611 29.700 -0.377 0.000 1.104 249 E HN 0.311 nan 8.360 nan 0.000 0.403 250 L N 2.096 123.023 121.223 -0.494 0.000 2.330 250 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 250 L C -0.087 176.622 176.870 -0.268 0.000 1.013 250 L CA -0.431 54.168 54.840 -0.402 0.000 0.816 250 L CB 1.534 43.283 42.059 -0.517 0.000 1.287 250 L HN 0.650 nan 8.230 nan 0.000 0.435 251 E N 0.976 121.120 120.200 -0.094 0.000 2.274 251 E HA 0.302 4.652 4.350 -0.000 0.000 0.269 251 E C -1.316 175.322 176.600 0.064 0.000 0.891 251 E CA -0.583 55.813 56.400 -0.006 0.000 0.784 251 E CB 1.828 31.460 29.700 -0.113 0.000 1.225 251 E HN 0.713 nan 8.360 nan 0.000 0.412 252 D N 1.921 122.489 120.400 0.279 0.000 2.447 252 D HA 0.076 4.716 4.640 -0.000 0.000 0.265 252 D C 0.157 176.486 176.300 0.048 0.000 1.250 252 D CA -0.345 53.831 54.000 0.293 0.000 1.046 252 D CB 0.316 41.380 40.800 0.439 0.000 1.095 252 D HN 0.498 nan 8.370 nan 0.000 0.555 253 W N -0.990 120.453 121.300 0.239 0.000 3.405 253 W HA 0.273 4.933 4.660 -0.000 0.000 0.300 253 W C 0.979 177.571 176.519 0.121 0.000 1.286 253 W CA -0.368 57.063 57.345 0.144 0.000 1.762 253 W CB -0.367 29.166 29.460 0.122 0.000 1.087 253 W HN 0.276 nan 8.180 nan 0.000 0.703 254 N N -0.835 118.010 118.700 0.242 0.000 2.294 254 N HA 0.113 4.853 4.740 -0.000 0.000 0.186 254 N C 1.721 177.293 175.510 0.103 0.000 1.107 254 N CA 1.163 54.305 53.050 0.154 0.000 0.884 254 N CB 0.974 39.526 38.487 0.107 0.000 1.030 254 N HN 0.201 nan 8.380 nan 0.000 0.482 255 G N 1.013 109.866 108.800 0.089 0.000 2.253 255 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.209 255 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.209 255 G C 0.186 175.127 174.900 0.068 0.000 0.997 255 G CA -0.444 44.688 45.100 0.053 0.000 0.640 255 G HN 0.232 nan 8.290 nan 0.000 0.496 256 R N 0.955 121.526 120.500 0.118 0.000 2.679 256 R HA 0.565 4.905 4.340 -0.000 0.000 0.269 256 R C 0.357 176.787 176.300 0.216 0.000 1.076 256 R CA 0.902 57.102 56.100 0.166 0.000 1.160 256 R CB 0.628 31.054 30.300 0.209 0.000 1.054 256 R HN 0.475 nan 8.270 nan 0.000 0.507 257 T N -2.081 112.564 114.554 0.153 0.000 2.993 257 T HA 0.456 4.806 4.350 -0.000 0.000 0.312 257 T C -0.521 174.067 174.700 -0.187 0.000 1.115 257 T CA -0.956 61.137 62.100 -0.013 0.000 1.027 257 T CB 1.676 70.490 68.868 -0.091 0.000 1.116 257 T HN 0.620 nan 8.240 nan 0.000 0.464 258 S N 1.430 116.779 115.700 -0.584 0.000 2.715 258 S HA 0.984 5.454 4.470 -0.000 0.000 0.307 258 S C -0.258 173.987 174.600 -0.591 0.000 1.119 258 S CA -0.459 57.343 58.200 -0.665 0.000 0.937 258 S CB 1.721 64.169 63.200 -1.253 0.000 1.150 258 S HN 1.633 nan 8.310 nan 0.000 0.521 259 T N -2.964 111.319 114.554 -0.451 0.000 2.868 259 T HA 0.821 5.171 4.350 -0.000 0.000 0.306 259 T C -1.089 173.464 174.700 -0.246 0.000 1.224 259 T CA -0.675 61.199 62.100 -0.377 0.000 1.012 259 T CB 1.278 69.971 68.868 -0.293 0.000 1.221 259 T HN 1.714 nan 8.240 nan 0.000 0.499 260 A N 1.780 124.476 122.820 -0.206 0.000 2.414 260 A HA 0.682 5.002 4.320 -0.000 0.000 0.286 260 A C -1.427 176.109 177.584 -0.079 0.000 1.073 260 A CA -0.791 51.249 52.037 0.004 0.000 0.727 260 A CB 1.030 20.155 19.000 0.208 0.000 1.215 260 A HN 0.777 nan 8.150 nan 0.000 0.430 261 D N 0.834 121.089 120.400 -0.242 0.000 2.181 261 D HA 0.586 5.226 4.640 -0.000 0.000 0.248 261 D C -1.233 174.762 176.300 -0.509 0.000 1.020 261 D CA 0.543 54.406 54.000 -0.229 0.000 0.891 261 D CB 1.068 41.772 40.800 -0.161 0.000 1.187 261 D HN 0.418 nan 8.370 nan 0.000 0.443 262 Y N 0.101 120.401 120.300 -0.000 0.000 2.361 262 Y HA 0.516 5.066 4.550 -0.000 0.000 0.337 262 Y C 0.235 176.115 175.900 -0.033 0.000 0.965 262 Y CA -1.130 56.935 58.100 -0.057 0.000 1.091 262 Y CB 1.803 40.210 38.460 -0.088 0.000 1.182 262 Y HN 0.390 nan 8.280 nan 0.000 0.450 263 A N 4.282 126.979 122.820 -0.205 0.000 2.354 263 A HA 0.634 4.954 4.320 -0.000 0.000 0.269 263 A C 0.109 177.560 177.584 -0.222 0.000 1.109 263 A CA -0.518 51.235 52.037 -0.474 0.000 0.800 263 A CB 0.112 18.248 19.000 -1.440 0.000 1.045 263 A HN 0.874 nan 8.150 nan 0.000 0.489 264 M N 0.958 120.441 119.600 -0.195 0.000 2.399 264 M HA -0.161 4.319 4.480 -0.000 0.000 0.191 264 M C -0.537 175.875 176.300 0.186 0.000 0.732 264 M CA 0.429 55.726 55.300 -0.005 0.000 0.512 264 M CB -2.515 30.057 32.600 -0.046 0.000 1.191 264 M HN 0.704 nan 8.290 nan 0.000 0.894 265 F N 2.236 122.279 119.950 0.156 0.000 2.429 265 F HA 0.563 5.090 4.527 -0.000 0.000 0.348 265 F C 0.558 176.429 175.800 0.118 0.000 1.109 265 F CA 0.562 58.670 58.000 0.180 0.000 1.232 265 F CB 0.646 39.782 39.000 0.228 0.000 1.157 265 F HN 0.256 nan 8.300 nan 0.000 0.564 266 K N 3.897 123.709 120.400 -0.980 0.000 2.568 266 K HA 0.566 4.886 4.320 -0.000 0.000 0.273 266 K C -1.950 174.120 176.600 -0.883 0.000 0.951 266 K CA -1.006 54.842 56.287 -0.732 0.000 0.854 266 K CB 2.573 34.909 32.500 -0.273 0.000 1.424 266 K HN 0.354 nan 8.250 nan 0.000 0.427 267 V N 1.576 121.214 119.914 -0.461 0.000 2.483 267 V HA 0.394 4.514 4.120 -0.000 0.000 0.297 267 V C 0.452 176.599 176.094 0.088 0.000 1.027 267 V CA -0.683 61.499 62.300 -0.197 0.000 0.855 267 V CB 1.615 33.382 31.823 -0.094 0.000 0.995 267 V HN 0.953 nan 8.190 nan 0.000 0.424 268 G N 6.126 114.949 108.800 0.038 0.000 2.683 268 G HA2 0.430 4.390 3.960 -0.000 0.000 0.260 268 G HA3 0.430 4.390 3.960 -0.000 0.000 0.260 268 G C -2.449 172.191 174.900 -0.433 0.000 1.238 268 G CA -0.774 44.290 45.100 -0.060 0.000 0.934 268 G HN 0.541 nan 8.290 nan 0.000 0.534 269 P HA 0.147 nan 4.420 nan 0.000 0.276 269 P C 0.335 177.160 177.300 -0.790 0.000 1.261 269 P CA -0.306 62.217 63.100 -0.962 0.000 0.800 269 P CB 1.618 32.968 31.700 -0.583 0.000 1.066 270 E N 0.866 120.486 120.200 -0.966 0.000 2.267 270 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 270 E C 1.830 178.211 176.600 -0.365 0.000 0.998 270 E CA 1.319 57.132 56.400 -0.977 0.000 0.830 270 E CB -0.420 28.996 29.700 -0.472 0.000 0.751 270 E HN 0.471 nan 8.360 nan 0.000 0.491 271 A N 0.947 123.607 122.820 -0.267 0.000 1.902 271 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 271 A C 1.674 179.183 177.584 -0.125 0.000 1.181 271 A CA 1.700 53.650 52.037 -0.146 0.000 0.623 271 A CB -0.205 18.729 19.000 -0.111 0.000 0.818 271 A HN 0.285 nan 8.150 nan 0.000 0.443 272 D N -0.481 119.831 120.400 -0.148 0.000 3.071 272 D HA 0.181 4.821 4.640 -0.000 0.000 0.259 272 D C -0.220 176.060 176.300 -0.034 0.000 1.331 272 D CA -0.238 53.714 54.000 -0.080 0.000 0.861 272 D CB -0.379 40.380 40.800 -0.069 0.000 1.059 272 D HN 0.051 nan 8.370 nan 0.000 0.486 273 K N 1.367 121.757 120.400 -0.016 0.000 3.078 273 K HA -0.275 4.045 4.320 -0.000 0.000 0.261 273 K C -0.451 176.362 176.600 0.355 0.000 0.947 273 K CA 0.455 56.872 56.287 0.217 0.000 0.702 273 K CB -2.270 30.363 32.500 0.221 0.000 1.318 273 K HN 0.584 nan 8.250 nan 0.000 0.473 274 Y N -1.663 118.746 120.300 0.181 0.000 3.108 274 Y HA -0.320 4.230 4.550 -0.000 0.000 0.208 274 Y C 1.100 177.169 175.900 0.281 0.000 1.245 274 Y CA 1.219 59.388 58.100 0.114 0.000 1.171 274 Y CB -1.708 36.750 38.460 -0.002 0.000 1.331 274 Y HN 0.364 nan 8.280 nan 0.000 0.534 275 R N 1.176 121.839 120.500 0.272 0.000 2.640 275 R HA 0.292 4.632 4.340 -0.000 0.000 0.270 275 R C 0.041 176.349 176.300 0.014 0.000 1.024 275 R CA -0.312 55.909 56.100 0.201 0.000 1.085 275 R CB 0.371 30.708 30.300 0.061 0.000 0.963 275 R HN 0.493 nan 8.270 nan 0.000 0.426 276 L N 4.316 125.402 121.223 -0.227 0.000 2.289 276 L HA 0.430 4.770 4.340 -0.000 0.000 0.285 276 L C -0.717 175.895 176.870 -0.430 0.000 1.049 276 L CA -0.114 54.347 54.840 -0.633 0.000 0.804 276 L CB 1.571 42.740 42.059 -1.483 0.000 1.195 276 L HN 0.938 nan 8.230 nan 0.000 0.428 277 T N 1.140 115.458 114.554 -0.394 0.000 2.900 277 T HA 0.710 5.060 4.350 -0.000 0.000 0.303 277 T C -1.137 173.482 174.700 -0.135 0.000 1.142 277 T CA -0.588 61.328 62.100 -0.305 0.000 1.007 277 T CB 1.732 70.468 68.868 -0.219 0.000 1.156 277 T HN 0.705 nan 8.240 nan 0.000 0.490 278 Y N -0.830 119.449 120.300 -0.034 0.000 2.465 278 Y HA 0.768 5.318 4.550 -0.000 0.000 0.323 278 Y C 0.579 176.539 175.900 0.099 0.000 1.191 278 Y CA -1.024 57.121 58.100 0.075 0.000 1.082 278 Y CB 0.611 39.216 38.460 0.242 0.000 1.334 278 Y HN 0.810 nan 8.280 nan 0.000 0.449 279 A N 2.779 125.757 122.820 0.263 0.000 1.858 279 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 279 A C 0.083 177.954 177.584 0.479 0.000 1.190 279 A CA 2.464 54.658 52.037 0.261 0.000 0.617 279 A CB -0.713 18.421 19.000 0.223 0.000 0.827 279 A HN 1.298 nan 8.150 nan 0.000 0.443 280 Y N -5.754 114.806 120.300 0.434 0.000 2.713 280 Y HA 0.581 5.131 4.550 -0.000 0.000 0.335 280 Y C -0.939 175.197 175.900 0.394 0.000 1.222 280 Y CA -2.450 55.909 58.100 0.432 0.000 1.061 280 Y CB 0.264 38.861 38.460 0.227 0.000 1.314 280 Y HN 0.096 nan 8.280 nan 0.000 0.453 281 F N 2.797 122.931 119.950 0.306 0.000 2.404 281 F HA 0.670 5.197 4.527 -0.000 0.000 0.359 281 F C 0.734 176.548 175.800 0.023 0.000 1.134 281 F CA -0.828 57.126 58.000 -0.076 0.000 1.160 281 F CB 1.041 40.036 39.000 -0.007 0.000 1.186 281 F HN 0.792 nan 8.300 nan 0.000 0.526 282 A N 4.987 127.454 122.820 -0.588 0.000 2.258 282 A HA 0.467 4.787 4.320 -0.000 0.000 0.206 282 A C 1.264 178.408 177.584 -0.733 0.000 1.222 282 A CA 0.659 52.456 52.037 -0.399 0.000 0.822 282 A CB -1.576 17.318 19.000 -0.176 0.000 0.804 282 A HN 1.717 nan 8.150 nan 0.000 0.483 283 G N -2.595 105.119 108.800 -1.810 0.000 2.710 283 G HA2 0.492 4.452 3.960 -0.000 0.000 0.668 283 G HA3 0.492 4.452 3.960 -0.000 0.000 0.668 283 G C 0.244 174.724 174.900 -0.701 0.000 1.320 283 G CA -0.361 43.971 45.100 -1.279 0.000 0.860 283 G HN 2.424 nan 8.290 nan 0.000 0.538 284 G N -0.888 107.821 108.800 -0.152 0.000 2.306 284 G HA2 0.557 4.517 3.960 -0.000 0.000 0.340 284 G HA3 0.557 4.517 3.960 -0.000 0.000 0.340 284 G C 0.073 175.024 174.900 0.086 0.000 1.630 284 G CA 0.586 45.671 45.100 -0.025 0.000 0.937 284 G HN 1.802 nan 8.290 nan 0.000 0.693 285 D N 0.002 120.401 120.400 -0.002 0.000 2.371 285 D HA 0.182 4.822 4.640 -0.000 0.000 0.234 285 D C 1.738 178.015 176.300 -0.040 0.000 1.049 285 D CA 0.950 54.969 54.000 0.031 0.000 0.907 285 D CB 0.267 41.081 40.800 0.023 0.000 0.891 285 D HN 0.733 nan 8.370 nan 0.000 0.531 286 A N 0.338 123.087 122.820 -0.117 0.000 1.984 286 A HA 0.512 4.832 4.320 -0.000 0.000 0.214 286 A C 1.348 179.107 177.584 0.291 0.000 1.173 286 A CA 0.749 52.634 52.037 -0.252 0.000 0.673 286 A CB -0.268 18.482 19.000 -0.417 0.000 0.830 286 A HN 0.618 nan 8.150 nan 0.000 0.453 287 G N -0.441 108.552 108.800 0.322 0.000 2.712 287 G HA2 0.029 3.989 3.960 -0.000 0.000 0.686 287 G HA3 0.029 3.989 3.960 -0.000 0.000 0.686 287 G C -0.794 174.131 174.900 0.040 0.000 1.181 287 G CA -0.107 45.133 45.100 0.234 0.000 0.762 287 G HN 0.392 nan 8.290 nan 0.000 0.641 288 D N 1.249 121.317 120.400 -0.553 0.000 2.551 288 D HA 0.530 5.170 4.640 -0.000 0.000 0.223 288 D C 1.559 177.677 176.300 -0.303 0.000 1.144 288 D CA 0.836 54.316 54.000 -0.867 0.000 1.025 288 D CB 0.235 40.095 40.800 -1.567 0.000 1.085 288 D HN 0.938 nan 8.370 nan 0.000 0.506 289 A N 2.809 125.378 122.820 -0.419 0.000 2.067 289 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 289 A C 1.526 179.084 177.584 -0.042 0.000 1.158 289 A CA 0.546 52.217 52.037 -0.611 0.000 0.661 289 A CB -0.576 17.306 19.000 -1.862 0.000 0.801 289 A HN 0.500 nan 8.150 nan 0.000 0.452 290 F N 0.067 120.023 119.950 0.009 0.000 2.722 290 F HA -0.000 4.527 4.527 -0.000 0.000 0.298 290 F C 1.334 177.289 175.800 0.258 0.000 1.175 290 F CA 0.781 58.938 58.000 0.263 0.000 1.462 290 F CB -0.610 38.483 39.000 0.154 0.000 1.111 290 F HN 0.323 nan 8.300 nan 0.000 0.592 291 D N -0.232 120.360 120.400 0.320 0.000 2.427 291 D HA 0.341 4.981 4.640 -0.000 0.000 0.224 291 D C 0.958 177.325 176.300 0.111 0.000 1.157 291 D CA 0.712 54.837 54.000 0.208 0.000 0.828 291 D CB -0.101 40.789 40.800 0.150 0.000 0.974 291 D HN 0.246 nan 8.370 nan 0.000 0.498 292 G N 0.048 108.921 108.800 0.122 0.000 2.828 292 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.463 292 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.463 292 G C -0.774 174.199 174.900 0.122 0.000 1.394 292 G CA -0.338 44.818 45.100 0.094 0.000 0.862 292 G HN 0.330 nan 8.290 nan 0.000 0.540 293 F N 0.011 119.902 119.950 -0.098 0.000 2.615 293 F HA 0.538 5.065 4.527 -0.000 0.000 0.312 293 F C -0.904 174.777 175.800 -0.198 0.000 1.119 293 F CA -0.858 56.980 58.000 -0.271 0.000 0.979 293 F CB 1.691 40.297 39.000 -0.657 0.000 1.266 293 F HN 0.467 nan 8.300 nan 0.000 0.444 294 D N 6.461 126.270 120.400 -0.985 0.000 2.508 294 D HA 0.159 4.798 4.640 -0.000 0.000 0.224 294 D C 0.726 176.695 176.300 -0.552 0.000 1.171 294 D CA 0.207 53.877 54.000 -0.550 0.000 1.006 294 D CB -0.032 40.501 40.800 -0.445 0.000 1.073 294 D HN 0.391 nan 8.370 nan 0.000 0.513 295 F N 1.154 121.113 119.950 0.015 0.000 2.202 295 F HA -0.043 4.484 4.527 -0.000 0.000 0.301 295 F C 2.391 178.267 175.800 0.126 0.000 1.082 295 F CA 1.564 59.739 58.000 0.292 0.000 1.313 295 F CB -0.004 39.133 39.000 0.228 0.000 1.024 295 F HN 0.542 nan 8.300 nan 0.000 0.495 296 G N -0.783 108.143 108.800 0.210 0.000 2.491 296 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.203 296 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.203 296 G C 0.969 175.940 174.900 0.118 0.000 1.052 296 G CA 0.232 45.406 45.100 0.124 0.000 0.675 296 G HN 0.240 nan 8.290 nan 0.000 0.504 297 D N 1.089 121.577 120.400 0.147 0.000 2.200 297 D HA 0.114 4.754 4.640 -0.000 0.000 0.192 297 D C 0.886 177.232 176.300 0.076 0.000 1.008 297 D CA 2.118 56.176 54.000 0.097 0.000 0.872 297 D CB 0.010 40.853 40.800 0.073 0.000 0.923 297 D HN 0.682 nan 8.370 nan 0.000 0.447 298 D N -3.690 116.764 120.400 0.092 0.000 2.736 298 D HA 0.217 4.857 4.640 -0.000 0.000 0.223 298 D C -2.264 174.090 176.300 0.090 0.000 1.231 298 D CA -1.569 52.479 54.000 0.080 0.000 0.818 298 D CB 1.876 42.724 40.800 0.080 0.000 1.587 298 D HN -0.337 nan 8.370 nan 0.000 0.463 299 P HA -0.097 nan 4.420 nan 0.000 0.219 299 P C 0.800 178.148 177.300 0.080 0.000 1.146 299 P CA 1.054 64.186 63.100 0.053 0.000 0.808 299 P CB 0.135 31.854 31.700 0.031 0.000 0.779 300 S N -2.399 113.384 115.700 0.138 0.000 2.593 300 S HA -0.010 4.460 4.470 -0.000 0.000 0.217 300 S C 1.420 176.229 174.600 0.348 0.000 0.966 300 S CA 0.155 58.492 58.200 0.229 0.000 0.914 300 S CB -0.828 62.591 63.200 0.364 0.000 0.776 300 S HN -0.015 nan 8.310 nan 0.000 0.523 301 D N 2.800 123.358 120.400 0.263 0.000 2.126 301 D HA -0.150 4.490 4.640 -0.000 0.000 0.190 301 D C 1.794 178.269 176.300 0.292 0.000 1.001 301 D CA 1.641 55.819 54.000 0.296 0.000 0.841 301 D CB -0.349 40.628 40.800 0.294 0.000 0.949 301 D HN 0.449 nan 8.370 nan 0.000 0.446 302 K N 0.329 120.836 120.400 0.178 0.000 2.015 302 K HA -0.195 4.125 4.320 -0.000 0.000 0.216 302 K C 2.051 178.718 176.600 0.111 0.000 1.052 302 K CA 1.224 57.573 56.287 0.104 0.000 0.937 302 K CB -1.095 31.417 32.500 0.020 0.000 0.719 302 K HN 0.163 nan 8.250 nan 0.000 0.446 303 F N -0.163 119.748 119.950 -0.066 0.000 2.154 303 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 303 F C 1.440 177.071 175.800 -0.282 0.000 1.087 303 F CA 1.631 59.499 58.000 -0.219 0.000 1.274 303 F CB -0.218 38.557 39.000 -0.374 0.000 1.009 303 F HN 0.077 nan 8.300 nan 0.000 0.485 304 F N -0.170 119.807 119.950 0.046 0.000 2.797 304 F HA 0.097 4.624 4.527 -0.000 0.000 0.302 304 F C 1.917 177.652 175.800 -0.109 0.000 1.130 304 F CA 0.931 58.887 58.000 -0.073 0.000 1.387 304 F CB -0.641 38.397 39.000 0.063 0.000 1.107 304 F HN 0.031 nan 8.300 nan 0.000 0.577 305 T N -2.961 111.644 114.554 0.084 0.000 3.248 305 T HA 0.254 4.604 4.350 -0.000 0.000 0.271 305 T C 0.393 175.024 174.700 -0.114 0.000 1.005 305 T CA -0.239 61.895 62.100 0.057 0.000 0.902 305 T CB -0.657 68.404 68.868 0.322 0.000 1.102 305 T HN 0.035 nan 8.240 nan 0.000 0.548 306 S N 0.183 115.749 115.700 -0.223 0.000 2.654 306 S HA 0.512 4.982 4.470 -0.000 0.000 0.283 306 S C 0.043 174.398 174.600 -0.408 0.000 1.180 306 S CA -0.677 57.402 58.200 -0.201 0.000 1.021 306 S CB 1.120 64.232 63.200 -0.147 0.000 1.018 306 S HN 0.462 nan 8.310 nan 0.000 0.532 307 H N -0.466 118.628 119.070 0.040 0.000 3.046 307 H HA 0.351 4.907 4.556 -0.000 0.000 0.262 307 H C 0.081 175.258 175.328 -0.252 0.000 1.044 307 H CA -0.271 55.705 56.048 -0.121 0.000 1.209 307 H CB 0.055 29.612 29.762 -0.342 0.000 1.507 307 H HN 0.612 nan 8.280 nan 0.000 0.507 308 N N 0.863 119.491 118.700 -0.121 0.000 2.468 308 N HA 0.156 4.896 4.740 -0.000 0.000 0.265 308 N C 1.227 176.564 175.510 -0.289 0.000 1.199 308 N CA 1.395 54.218 53.050 -0.379 0.000 0.928 308 N CB 0.423 38.527 38.487 -0.639 0.000 1.059 308 N HN 0.544 nan 8.380 nan 0.000 0.467 309 G N 2.815 111.443 108.800 -0.286 0.000 2.199 309 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 309 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 309 G C 0.093 174.941 174.900 -0.086 0.000 0.982 309 G CA 0.114 45.109 45.100 -0.176 0.000 0.632 309 G HN 0.525 nan 8.290 nan 0.000 0.529 310 M N 1.214 120.779 119.600 -0.058 0.000 2.238 310 M HA 0.324 4.804 4.480 -0.000 0.000 0.347 310 M C 0.967 177.386 176.300 0.199 0.000 1.173 310 M CA 0.162 55.502 55.300 0.067 0.000 1.147 310 M CB 0.460 33.136 32.600 0.126 0.000 1.547 310 M HN 0.359 nan 8.290 nan 0.000 0.455 311 Q N 0.590 120.523 119.800 0.220 0.000 2.317 311 Q HA 0.357 4.697 4.340 -0.000 0.000 0.229 311 Q C -0.912 175.340 176.000 0.421 0.000 0.984 311 Q CA -0.467 55.531 55.803 0.324 0.000 0.911 311 Q CB 0.977 29.839 28.738 0.207 0.000 1.217 311 Q HN 0.473 nan 8.270 nan 0.000 0.501 312 F N 0.513 120.658 119.950 0.326 0.000 2.399 312 F HA 0.199 4.726 4.527 -0.000 0.000 0.342 312 F C -0.292 175.657 175.800 0.247 0.000 1.106 312 F CA 0.287 58.307 58.000 0.034 0.000 1.196 312 F CB 0.967 39.882 39.000 -0.142 0.000 1.163 312 F HN 0.274 nan 8.300 nan 0.000 0.547 313 S N 2.034 117.422 115.700 -0.519 0.000 2.548 313 S HA 0.705 5.175 4.470 -0.000 0.000 0.286 313 S C -0.646 173.769 174.600 -0.309 0.000 1.098 313 S CA -0.703 57.398 58.200 -0.166 0.000 0.930 313 S CB 1.936 65.081 63.200 -0.093 0.000 1.070 313 S HN 0.795 nan 8.310 nan 0.000 0.480 314 T N -0.935 113.616 114.554 -0.004 0.000 2.896 314 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 314 T C 1.148 175.861 174.700 0.021 0.000 1.108 314 T CA -1.047 61.058 62.100 0.010 0.000 1.004 314 T CB 0.846 69.809 68.868 0.158 0.000 1.159 314 T HN 0.853 nan 8.240 nan 0.000 0.499 315 W N 2.305 123.654 121.300 0.081 0.000 2.308 315 W HA -0.174 4.486 4.660 -0.000 0.000 0.301 315 W C 0.449 177.000 176.519 0.054 0.000 1.220 315 W CA 2.058 59.442 57.345 0.065 0.000 1.240 315 W CB -0.869 28.632 29.460 0.068 0.000 1.142 315 W HN 0.803 nan 8.180 nan 0.000 0.521 316 D N -0.364 119.442 120.400 -0.990 0.000 2.349 316 D HA 0.005 4.645 4.640 -0.000 0.000 0.214 316 D C -0.327 175.689 176.300 -0.473 0.000 1.063 316 D CA -0.026 53.368 54.000 -1.009 0.000 0.847 316 D CB -0.865 38.903 40.800 -1.720 0.000 0.933 316 D HN 0.320 nan 8.370 nan 0.000 0.513 317 N N 0.637 119.141 118.700 -0.326 0.000 2.675 317 N HA 0.018 4.758 4.740 -0.000 0.000 0.254 317 N C -1.711 173.657 175.510 -0.236 0.000 1.224 317 N CA -0.391 52.430 53.050 -0.381 0.000 0.777 317 N CB 0.932 38.990 38.487 -0.715 0.000 1.256 317 N HN -0.141 nan 8.380 nan 0.000 0.531 318 D N 1.920 122.220 120.400 -0.167 0.000 2.336 318 D HA 0.158 4.798 4.640 -0.000 0.000 0.249 318 D C -0.427 175.822 176.300 -0.085 0.000 1.213 318 D CA 0.124 54.075 54.000 -0.082 0.000 0.870 318 D CB 0.618 41.388 40.800 -0.050 0.000 1.076 318 D HN 0.559 nan 8.370 nan 0.000 0.483 319 N N 2.300 120.976 118.700 -0.040 0.000 2.241 319 N HA 0.080 4.820 4.740 -0.000 0.000 0.238 319 N C -0.745 174.790 175.510 0.042 0.000 1.244 319 N CA -0.543 52.500 53.050 -0.011 0.000 0.880 319 N CB 0.644 39.134 38.487 0.005 0.000 1.179 319 N HN 0.452 nan 8.380 nan 0.000 0.513 320 D N -0.220 120.215 120.400 0.059 0.000 2.380 320 D HA 0.078 4.718 4.640 -0.000 0.000 0.254 320 D C 0.533 176.901 176.300 0.112 0.000 1.288 320 D CA -0.128 53.935 54.000 0.106 0.000 1.008 320 D CB 0.761 41.652 40.800 0.152 0.000 1.099 320 D HN -0.271 nan 8.370 nan 0.000 0.537 321 K N -0.834 119.657 120.400 0.152 0.000 2.493 321 K HA 0.196 4.516 4.320 -0.000 0.000 0.207 321 K C -0.835 175.899 176.600 0.223 0.000 1.033 321 K CA -0.466 55.926 56.287 0.174 0.000 1.161 321 K CB -0.500 32.120 32.500 0.201 0.000 0.873 321 K HN 0.390 nan 8.250 nan 0.000 0.491 322 F N 1.725 121.671 119.950 -0.006 0.000 2.508 322 F HA 0.179 4.706 4.527 -0.000 0.000 0.325 322 F C 1.221 176.996 175.800 -0.041 0.000 1.090 322 F CA -1.864 56.100 58.000 -0.059 0.000 0.945 322 F CB 1.551 40.502 39.000 -0.083 0.000 1.156 322 F HN 0.128 nan 8.300 nan 0.000 0.463 323 E N 2.271 122.222 120.200 -0.414 0.000 2.478 323 E HA 0.193 4.543 4.350 -0.000 0.000 0.198 323 E C 0.724 176.841 176.600 -0.805 0.000 1.046 323 E CA 0.566 56.684 56.400 -0.470 0.000 0.870 323 E CB 0.011 29.547 29.700 -0.273 0.000 0.818 323 E HN 0.683 nan 8.360 nan 0.000 0.527 324 G N 0.872 108.547 108.800 -1.875 0.000 2.736 324 G HA2 0.172 4.132 3.960 -0.000 0.000 0.229 324 G HA3 0.172 4.132 3.960 -0.000 0.000 0.229 324 G C -0.992 173.593 174.900 -0.524 0.000 1.380 324 G CA -0.832 43.482 45.100 -1.309 0.000 1.040 324 G HN 0.217 nan 8.290 nan 0.000 0.568 325 N N -1.065 117.588 118.700 -0.080 0.000 2.746 325 N HA 0.214 4.954 4.740 -0.000 0.000 0.250 325 N C 1.013 176.656 175.510 0.221 0.000 1.146 325 N CA -0.740 52.367 53.050 0.095 0.000 0.828 325 N CB 0.629 39.168 38.487 0.085 0.000 1.158 325 N HN 0.332 nan 8.380 nan 0.000 0.519 326 c N 1.585 120.357 118.600 0.287 0.000 2.367 326 c HA -0.228 4.342 4.570 -0.000 0.000 0.276 326 c C 2.826 177.023 174.090 0.177 0.000 1.195 326 c CA 1.566 58.018 56.329 0.205 0.000 1.756 326 c CB -1.202 41.422 42.510 0.188 0.000 2.046 326 c HN 0.885 nan 8.230 nan 0.000 0.453 327 A N -0.165 122.753 122.820 0.163 0.000 1.917 327 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 327 A C 2.095 179.807 177.584 0.214 0.000 1.182 327 A CA 2.267 54.398 52.037 0.156 0.000 0.633 327 A CB -0.743 18.300 19.000 0.072 0.000 0.819 327 A HN 0.773 nan 8.150 nan 0.000 0.448 328 E N -0.857 119.484 120.200 0.234 0.000 2.047 328 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 328 E C 2.230 178.941 176.600 0.185 0.000 0.987 328 E CA 1.230 57.780 56.400 0.249 0.000 0.799 328 E CB -0.157 29.695 29.700 0.253 0.000 0.752 328 E HN 0.736 nan 8.360 nan 0.000 0.449 329 Q N 0.282 120.194 119.800 0.188 0.000 2.002 329 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 329 Q C 1.297 177.420 176.000 0.205 0.000 0.988 329 Q CA 1.987 57.910 55.803 0.200 0.000 0.843 329 Q CB 0.113 28.970 28.738 0.199 0.000 0.908 329 Q HN 0.266 nan 8.270 nan 0.000 0.420 330 D N -1.128 119.387 120.400 0.191 0.000 2.336 330 D HA 0.070 4.710 4.640 -0.000 0.000 0.229 330 D C 0.206 176.654 176.300 0.247 0.000 1.061 330 D CA 0.844 54.971 54.000 0.211 0.000 0.875 330 D CB 0.056 40.922 40.800 0.110 0.000 0.904 330 D HN 0.468 nan 8.370 nan 0.000 0.525 331 G N 1.620 110.542 108.800 0.203 0.000 2.371 331 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.299 331 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.299 331 G C 0.331 175.345 174.900 0.189 0.000 1.014 331 G CA 0.858 46.063 45.100 0.175 0.000 1.097 331 G HN 0.494 nan 8.290 nan 0.000 0.512 332 S N -1.725 114.095 115.700 0.200 0.000 2.790 332 S HA 0.893 5.363 4.470 -0.000 0.000 0.292 332 S C -0.130 174.482 174.600 0.021 0.000 1.197 332 S CA -0.113 58.175 58.200 0.147 0.000 0.851 332 S CB 1.772 64.955 63.200 -0.028 0.000 1.217 332 S HN 1.762 nan 8.310 nan 0.000 0.526 333 G N 0.088 108.732 108.800 -0.261 0.000 2.544 333 G HA2 0.613 4.573 3.960 -0.000 0.000 0.313 333 G HA3 0.613 4.573 3.960 -0.000 0.000 0.313 333 G C -1.461 172.908 174.900 -0.886 0.000 1.316 333 G CA -0.611 43.852 45.100 -1.060 0.000 0.944 333 G HN 0.663 nan 8.290 nan 0.000 0.489 334 W N 3.016 123.372 121.300 -1.574 0.000 3.064 334 W HA 0.274 4.934 4.660 -0.000 0.000 0.328 334 W C -1.356 174.570 176.519 -0.989 0.000 1.210 334 W CA -1.291 55.383 57.345 -1.117 0.000 1.178 334 W CB 1.109 30.354 29.460 -0.358 0.000 1.416 334 W HN 0.454 nan 8.180 nan 0.000 0.568 335 W N 5.380 126.254 121.300 -0.710 0.000 2.290 335 W HA 0.198 4.858 4.660 -0.000 0.000 0.408 335 W C 0.048 176.613 176.519 0.076 0.000 0.966 335 W CA -0.149 57.032 57.345 -0.273 0.000 1.579 335 W CB -0.174 29.122 29.460 -0.273 0.000 1.662 335 W HN -0.118 nan 8.180 nan 0.000 0.341 336 M N 1.925 121.672 119.600 0.245 0.000 2.235 336 M HA 0.046 4.526 4.480 -0.000 0.000 0.351 336 M C 0.987 177.418 176.300 0.219 0.000 1.178 336 M CA 0.195 55.694 55.300 0.332 0.000 1.143 336 M CB 1.125 33.869 32.600 0.240 0.000 1.530 336 M HN 0.288 nan 8.290 nan 0.000 0.461 337 N N 2.203 121.007 118.700 0.173 0.000 2.514 337 N HA 0.209 4.949 4.740 -0.000 0.000 0.232 337 N C -0.444 175.136 175.510 0.116 0.000 1.107 337 N CA 0.588 53.690 53.050 0.087 0.000 1.174 337 N CB 0.769 39.234 38.487 -0.036 0.000 1.545 337 N HN 0.642 nan 8.380 nan 0.000 0.591 338 K N 0.100 120.534 120.400 0.057 0.000 3.302 338 K HA 0.300 4.620 4.320 -0.000 0.000 0.186 338 K C -0.851 175.595 176.600 -0.257 0.000 1.232 338 K CA -0.235 55.986 56.287 -0.111 0.000 0.756 338 K CB -0.511 31.928 32.500 -0.101 0.000 1.076 338 K HN 0.314 nan 8.250 nan 0.000 0.544 339 c N -0.030 118.392 118.600 -0.295 0.000 2.426 339 c HA 0.323 4.893 4.570 -0.000 0.000 0.436 339 c C -0.019 174.131 174.090 0.101 0.000 1.380 339 c CA 0.227 56.467 56.329 -0.148 0.000 2.446 339 c CB -0.078 42.277 42.510 -0.259 0.000 2.794 339 c HN 0.884 nan 8.230 nan 0.000 0.559 340 H N -2.691 116.423 119.070 0.073 0.000 3.094 340 H HA 0.601 5.157 4.556 -0.000 0.000 0.335 340 H C -0.396 175.171 175.328 0.399 0.000 1.254 340 H CA 0.017 56.273 56.048 0.347 0.000 1.240 340 H CB 0.645 30.728 29.762 0.535 0.000 1.936 340 H HN -0.083 nan 8.280 nan 0.000 0.536 341 A N 1.867 125.157 122.820 0.783 0.000 2.259 341 A HA 0.587 4.907 4.320 -0.000 0.000 0.213 341 A C 0.913 178.726 177.584 0.383 0.000 1.209 341 A CA 0.459 52.824 52.037 0.547 0.000 0.910 341 A CB 0.026 19.206 19.000 0.300 0.000 0.946 341 A HN 1.064 nan 8.150 nan 0.000 0.497 342 G N -0.999 108.161 108.800 0.601 0.000 2.609 342 G HA2 0.514 4.474 3.960 -0.000 0.000 0.308 342 G HA3 0.514 4.474 3.960 -0.000 0.000 0.308 342 G C -1.081 173.958 174.900 0.232 0.000 1.369 342 G CA -0.141 45.165 45.100 0.343 0.000 0.958 342 G HN 0.290 nan 8.290 nan 0.000 0.499 343 H N 4.280 123.200 119.070 -0.249 0.000 2.514 343 H HA 0.154 4.710 4.556 -0.000 0.000 0.226 343 H C 0.595 175.384 175.328 -0.898 0.000 1.421 343 H CA -0.394 55.010 56.048 -1.072 0.000 1.394 343 H CB 0.634 29.777 29.762 -1.031 0.000 1.701 343 H HN 0.400 nan 8.280 nan 0.000 0.515 344 L N 0.417 120.975 121.223 -1.108 0.000 2.275 344 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 344 L C 1.036 177.572 176.870 -0.557 0.000 1.119 344 L CA 0.703 55.220 54.840 -0.538 0.000 0.790 344 L CB -0.195 41.823 42.059 -0.067 0.000 0.919 344 L HN 0.316 nan 8.230 nan 0.000 0.443 345 N N 0.516 118.750 118.700 -0.777 0.000 2.313 345 N HA 0.092 4.832 4.740 -0.000 0.000 0.207 345 N C 0.778 175.969 175.510 -0.532 0.000 1.141 345 N CA 0.139 52.944 53.050 -0.408 0.000 0.830 345 N CB 0.227 38.760 38.487 0.076 0.000 1.008 345 N HN 0.189 nan 8.380 nan 0.000 0.481 346 G N -0.446 107.866 108.800 -0.814 0.000 0.000 346 G HA2 0.238 4.198 3.960 -0.000 0.000 0.000 346 G HA3 0.238 4.198 3.960 -0.000 0.000 0.000 346 G C -0.028 174.763 174.900 -0.181 0.000 0.000 346 G CA -0.411 44.376 45.100 -0.521 0.000 0.000 346 G HN 0.019 nan 8.290 nan 0.000 0.000 347 V N 0.222 120.102 119.914 -0.056 0.000 2.585 347 V HA 0.010 4.130 4.120 -0.000 0.000 0.296 347 V C -0.141 175.790 176.094 -0.271 0.000 1.035 347 V CA -0.035 62.159 62.300 -0.176 0.000 1.084 347 V CB 0.526 32.171 31.823 -0.296 0.000 0.953 347 V HN 0.499 nan 8.190 nan 0.000 0.483 348 Y N 6.032 126.133 120.300 -0.331 0.000 2.436 348 Y HA 0.343 4.893 4.550 -0.000 0.000 0.343 348 Y C -0.447 175.261 175.900 -0.321 0.000 1.008 348 Y CA -0.362 57.608 58.100 -0.217 0.000 1.241 348 Y CB 0.314 38.711 38.460 -0.106 0.000 1.153 348 Y HN 0.576 nan 8.280 nan 0.000 0.521 349 Y N 4.769 124.891 120.300 -0.297 0.000 2.417 349 Y HA 0.241 4.791 4.550 -0.000 0.000 0.336 349 Y C 0.189 175.888 175.900 -0.335 0.000 0.961 349 Y CA -0.938 57.005 58.100 -0.262 0.000 1.215 349 Y CB 0.848 39.073 38.460 -0.392 0.000 1.120 349 Y HN 0.540 nan 8.280 nan 0.000 0.499 350 Q N 1.607 121.383 119.800 -0.041 0.000 2.315 350 Q HA 0.321 4.661 4.340 -0.000 0.000 0.289 350 Q C 1.176 176.753 176.000 -0.705 0.000 1.044 350 Q CA 1.859 57.529 55.803 -0.221 0.000 0.920 350 Q CB 0.454 29.197 28.738 0.008 0.000 1.214 350 Q HN 0.966 nan 8.270 nan 0.000 0.392 351 G N 1.780 109.558 108.800 -1.702 0.000 2.317 351 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.227 351 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.227 351 G C 0.845 174.796 174.900 -1.582 0.000 1.042 351 G CA 0.424 44.711 45.100 -1.354 0.000 0.623 351 G HN 1.737 nan 8.290 nan 0.000 0.509 352 G N -1.325 106.672 108.800 -1.338 0.000 3.400 352 G HA2 0.061 4.021 3.960 -0.000 0.000 0.209 352 G HA3 0.061 4.021 3.960 -0.000 0.000 0.209 352 G C 0.970 175.696 174.900 -0.290 0.000 1.411 352 G CA 1.252 45.827 45.100 -0.874 0.000 0.917 352 G HN 2.360 nan 8.290 nan 0.000 0.570 353 T N 0.364 114.880 114.554 -0.062 0.000 2.884 353 T HA 0.613 4.963 4.350 -0.000 0.000 0.298 353 T C -0.321 174.434 174.700 0.091 0.000 0.998 353 T CA 0.666 62.837 62.100 0.119 0.000 1.124 353 T CB 1.514 70.434 68.868 0.087 0.000 0.931 353 T HN 1.849 nan 8.240 nan 0.000 0.531 354 Y N -0.432 119.793 120.300 -0.126 0.000 2.624 354 Y HA 0.714 5.264 4.550 -0.000 0.000 0.334 354 Y C -0.666 175.123 175.900 -0.184 0.000 1.155 354 Y CA -1.459 56.489 58.100 -0.253 0.000 1.046 354 Y CB 0.821 38.852 38.460 -0.716 0.000 1.316 354 Y HN 0.914 nan 8.280 nan 0.000 0.457 355 S N 1.114 116.588 115.700 -0.376 0.000 2.715 355 S HA 0.408 4.878 4.470 -0.000 0.000 0.307 355 S C 0.606 174.805 174.600 -0.668 0.000 1.119 355 S CA -0.656 57.100 58.200 -0.741 0.000 0.937 355 S CB 2.130 65.006 63.200 -0.539 0.000 1.150 355 S HN 0.955 nan 8.310 nan 0.000 0.521 356 K N 0.184 119.982 120.400 -1.003 0.000 2.127 356 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 356 K C 2.072 178.550 176.600 -0.203 0.000 1.047 356 K CA 1.538 57.507 56.287 -0.530 0.000 0.927 356 K CB -0.877 31.339 32.500 -0.473 0.000 0.716 356 K HN 0.739 nan 8.250 nan 0.000 0.450 357 A N 0.259 122.949 122.820 -0.217 0.000 2.019 357 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 357 A C 1.981 179.558 177.584 -0.012 0.000 1.164 357 A CA 1.933 53.908 52.037 -0.103 0.000 0.644 357 A CB -0.286 18.646 19.000 -0.114 0.000 0.805 357 A HN 0.351 nan 8.150 nan 0.000 0.449 358 S N -0.432 115.290 115.700 0.035 0.000 2.470 358 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 358 S C 1.203 175.958 174.600 0.259 0.000 1.006 358 S CA 0.758 59.061 58.200 0.172 0.000 0.934 358 S CB -0.424 62.927 63.200 0.251 0.000 0.778 358 S HN 0.830 nan 8.310 nan 0.000 0.517 359 T N 0.814 115.516 114.554 0.247 0.000 2.910 359 T HA 0.321 4.671 4.350 -0.000 0.000 0.293 359 T C -2.125 172.668 174.700 0.156 0.000 1.015 359 T CA -1.552 60.711 62.100 0.272 0.000 1.094 359 T CB 1.053 70.113 68.868 0.319 0.000 0.968 359 T HN -0.114 nan 8.240 nan 0.000 0.521 360 P HA 0.119 nan 4.420 nan 0.000 0.222 360 P C 0.430 177.774 177.300 0.074 0.000 1.153 360 P CA 0.577 63.732 63.100 0.092 0.000 0.798 360 P CB 0.097 31.850 31.700 0.088 0.000 0.796 361 N N -2.058 116.702 118.700 0.100 0.000 2.177 361 N HA 0.274 5.014 4.740 -0.000 0.000 0.218 361 N C 0.932 176.372 175.510 -0.116 0.000 1.182 361 N CA 0.607 53.694 53.050 0.061 0.000 0.882 361 N CB 0.257 38.863 38.487 0.198 0.000 1.052 361 N HN 0.020 nan 8.380 nan 0.000 0.519 362 G N -0.257 108.500 108.800 -0.071 0.000 2.148 362 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 362 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 362 G C -0.572 174.214 174.900 -0.190 0.000 0.981 362 G CA 0.220 45.215 45.100 -0.176 0.000 0.670 362 G HN 0.309 nan 8.290 nan 0.000 0.528 363 Y N 1.052 121.465 120.300 0.188 0.000 2.487 363 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 363 Y C 0.435 176.427 175.900 0.153 0.000 1.076 363 Y CA -1.371 56.800 58.100 0.118 0.000 1.115 363 Y CB 0.999 39.455 38.460 -0.007 0.000 1.235 363 Y HN 0.224 nan 8.280 nan 0.000 0.468 364 D N 0.628 121.035 120.400 0.011 0.000 2.363 364 D HA -0.032 4.608 4.640 -0.000 0.000 0.263 364 D C -0.010 176.388 176.300 0.165 0.000 1.258 364 D CA -0.062 53.854 54.000 -0.140 0.000 0.907 364 D CB 0.069 40.421 40.800 -0.747 0.000 1.107 364 D HN 0.908 nan 8.370 nan 0.000 0.495 365 N N 1.287 120.212 118.700 0.376 0.000 2.171 365 N HA 0.107 4.847 4.740 -0.000 0.000 0.212 365 N C 1.002 176.742 175.510 0.383 0.000 1.184 365 N CA -0.797 52.443 53.050 0.317 0.000 0.888 365 N CB 0.499 39.191 38.487 0.343 0.000 1.038 365 N HN 0.341 nan 8.380 nan 0.000 0.517 366 G N 1.236 110.238 108.800 0.337 0.000 2.631 366 G HA2 0.288 4.248 3.960 -0.000 0.000 0.271 366 G HA3 0.288 4.248 3.960 -0.000 0.000 0.271 366 G C 0.016 175.022 174.900 0.176 0.000 1.302 366 G CA -0.675 44.529 45.100 0.174 0.000 1.002 366 G HN 0.232 nan 8.290 nan 0.000 0.519 367 I N 1.190 121.784 120.570 0.040 0.000 2.213 367 I HA 0.162 4.332 4.170 -0.000 0.000 0.295 367 I C 0.073 176.252 176.117 0.104 0.000 1.172 367 I CA -0.022 61.263 61.300 -0.026 0.000 1.443 367 I CB -0.744 37.195 38.000 -0.102 0.000 1.491 367 I HN 0.281 nan 8.210 nan 0.000 0.652 368 I N 1.124 121.808 120.570 0.191 0.000 2.676 368 I HA 0.509 4.679 4.170 -0.000 0.000 0.309 368 I C -0.680 175.680 176.117 0.406 0.000 0.990 368 I CA -0.443 61.031 61.300 0.290 0.000 1.168 368 I CB 1.751 39.909 38.000 0.262 0.000 1.343 368 I HN 0.444 nan 8.210 nan 0.000 0.482 369 W N 5.188 126.585 121.300 0.162 0.000 2.162 369 W HA 0.459 5.119 4.660 0.000 0.000 0.292 369 W C 0.586 177.137 176.519 0.053 0.000 0.998 369 W CA -0.301 57.129 57.345 0.142 0.000 1.570 369 W CB 1.913 31.478 29.460 0.176 0.000 1.644 369 W HN 1.007 nan 8.180 nan 0.000 0.360 370 A N 1.575 124.224 122.820 -0.284 0.000 1.944 370 A HA -0.383 3.937 4.320 -0.000 0.000 0.222 370 A C 1.920 179.039 177.584 -0.776 0.000 1.237 370 A CA 3.280 54.844 52.037 -0.789 0.000 0.668 370 A CB -1.159 17.011 19.000 -1.383 0.000 0.830 370 A HN 0.625 nan 8.150 nan 0.000 0.471 371 T N -6.753 107.534 114.554 -0.445 0.000 3.227 371 T HA -0.004 4.346 4.350 -0.000 0.000 0.257 371 T C 0.852 175.697 174.700 0.241 0.000 1.162 371 T CA 1.300 63.373 62.100 -0.046 0.000 1.051 371 T CB -0.207 68.651 68.868 -0.016 0.000 0.953 371 T HN 0.714 nan 8.240 nan 0.000 0.535 372 W N 0.604 121.928 121.300 0.040 0.000 2.576 372 W HA 0.428 5.088 4.660 -0.000 0.000 0.236 372 W C -0.437 176.126 176.519 0.074 0.000 0.989 372 W CA -0.376 57.050 57.345 0.135 0.000 1.254 372 W CB 1.023 30.662 29.460 0.298 0.000 0.857 372 W HN -0.155 nan 8.180 nan 0.000 0.662 373 K N -0.178 120.271 120.400 0.083 0.000 2.499 373 K HA 0.405 4.725 4.320 -0.000 0.000 0.277 373 K C -0.365 176.216 176.600 -0.031 0.000 1.025 373 K CA -0.531 55.718 56.287 -0.063 0.000 0.900 373 K CB 0.913 33.483 32.500 0.116 0.000 1.494 373 K HN -0.352 nan 8.250 nan 0.000 0.442 374 T N 1.167 115.722 114.554 0.002 0.000 2.868 374 T HA 0.118 4.468 4.350 -0.000 0.000 0.292 374 T C 1.383 176.091 174.700 0.013 0.000 1.028 374 T CA -0.492 61.616 62.100 0.013 0.000 1.059 374 T CB 0.590 69.509 68.868 0.085 0.000 0.991 374 T HN 0.603 nan 8.240 nan 0.000 0.531 375 R N -0.251 120.170 120.500 -0.130 0.000 2.341 375 R HA -0.049 4.291 4.340 -0.000 0.000 0.213 375 R C 0.240 176.171 176.300 -0.614 0.000 1.082 375 R CA 1.028 56.939 56.100 -0.315 0.000 1.017 375 R CB -0.245 29.751 30.300 -0.506 0.000 0.860 375 R HN 0.733 nan 8.270 nan 0.000 0.473 376 W N -0.191 121.073 121.300 -0.059 0.000 3.015 376 W HA 0.269 4.929 4.660 -0.000 0.000 0.429 376 W C -0.681 175.809 176.519 -0.047 0.000 0.976 376 W CA -0.983 56.107 57.345 -0.425 0.000 2.086 376 W CB 0.332 29.515 29.460 -0.463 0.000 1.125 376 W HN -0.038 nan 8.180 nan 0.000 0.721 377 Y N 1.159 121.585 120.300 0.211 0.000 2.326 377 Y HA 0.491 5.041 4.550 -0.000 0.000 0.329 377 Y C -0.212 175.882 175.900 0.323 0.000 0.973 377 Y CA -1.477 56.775 58.100 0.252 0.000 1.162 377 Y CB 1.401 39.938 38.460 0.129 0.000 1.147 377 Y HN -0.265 nan 8.280 nan 0.000 0.456 378 S N 7.226 122.852 115.700 -0.125 0.000 2.457 378 S HA 0.505 4.975 4.470 -0.000 0.000 0.289 378 S C -0.094 174.401 174.600 -0.176 0.000 1.163 378 S CA -0.898 57.250 58.200 -0.087 0.000 1.078 378 S CB 0.054 63.204 63.200 -0.083 0.000 0.987 378 S HN 0.646 nan 8.310 nan 0.000 0.482 379 M N 4.025 123.597 119.600 -0.048 0.000 2.219 379 M HA 0.135 4.615 4.480 -0.000 0.000 0.307 379 M C 1.456 177.649 176.300 -0.179 0.000 1.116 379 M CA 0.479 55.762 55.300 -0.028 0.000 1.181 379 M CB -0.094 32.519 32.600 0.021 0.000 1.410 379 M HN 0.776 nan 8.290 nan 0.000 0.454 380 K N 0.721 120.816 120.400 -0.509 0.000 2.202 380 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 380 K C -0.083 176.287 176.600 -0.383 0.000 1.051 380 K CA 0.988 56.663 56.287 -1.020 0.000 0.977 380 K CB 0.640 32.060 32.500 -1.799 0.000 0.792 380 K HN 0.516 nan 8.250 nan 0.000 0.469 381 K N 0.171 120.413 120.400 -0.263 0.000 2.469 381 K HA 0.320 4.640 4.320 -0.000 0.000 0.254 381 K C -1.457 175.052 176.600 -0.152 0.000 0.939 381 K CA -0.724 55.472 56.287 -0.152 0.000 0.812 381 K CB 2.465 34.861 32.500 -0.174 0.000 1.301 381 K HN -0.158 nan 8.250 nan 0.000 0.433 382 T N 0.408 114.873 114.554 -0.149 0.000 2.923 382 T HA 0.480 4.830 4.350 -0.000 0.000 0.311 382 T C -1.527 173.044 174.700 -0.215 0.000 1.183 382 T CA -0.663 61.324 62.100 -0.189 0.000 1.020 382 T CB 1.926 70.697 68.868 -0.161 0.000 1.165 382 T HN 0.639 nan 8.240 nan 0.000 0.482 383 T N 2.277 116.673 114.554 -0.263 0.000 3.395 383 T HA 0.555 4.905 4.350 -0.000 0.000 0.330 383 T C -1.518 172.960 174.700 -0.369 0.000 1.076 383 T CA -0.655 61.263 62.100 -0.304 0.000 1.070 383 T CB 0.547 69.245 68.868 -0.283 0.000 1.119 383 T HN 0.502 nan 8.240 nan 0.000 0.462 384 M N 5.723 125.038 119.600 -0.475 0.000 2.072 384 M HA 0.481 4.961 4.480 -0.000 0.000 0.331 384 M C -0.271 175.514 176.300 -0.857 0.000 1.004 384 M CA -0.729 54.161 55.300 -0.684 0.000 0.952 384 M CB 1.581 33.664 32.600 -0.862 0.000 1.511 384 M HN 0.632 nan 8.290 nan 0.000 0.422 385 K N 4.083 124.190 120.400 -0.489 0.000 2.443 385 K HA 0.915 5.235 4.320 -0.000 0.000 0.251 385 K C -1.169 175.516 176.600 0.141 0.000 0.972 385 K CA -0.928 55.263 56.287 -0.160 0.000 0.833 385 K CB 2.530 34.985 32.500 -0.074 0.000 1.317 385 K HN 0.776 nan 8.250 nan 0.000 0.441 386 I N -1.199 119.593 120.570 0.370 0.000 2.892 386 I HA 0.727 4.897 4.170 -0.000 0.000 0.306 386 I C -1.030 175.350 176.117 0.438 0.000 1.078 386 I CA -1.288 60.273 61.300 0.435 0.000 1.032 386 I CB 2.026 40.230 38.000 0.340 0.000 1.229 386 I HN 0.838 nan 8.210 nan 0.000 0.435 387 I N 2.908 123.621 120.570 0.238 0.000 2.918 387 I HA 0.538 4.708 4.170 -0.000 0.000 0.301 387 I C -2.778 173.258 176.117 -0.135 0.000 1.312 387 I CA -2.182 59.017 61.300 -0.169 0.000 1.007 387 I CB 3.230 40.562 38.000 -1.113 0.000 1.281 387 I HN 0.424 nan 8.210 nan 0.000 0.440 388 P HA 0.055 nan 4.420 nan 0.000 0.267 388 P C -0.047 177.110 177.300 -0.239 0.000 1.200 388 P CA 0.171 62.931 63.100 -0.566 0.000 0.772 388 P CB 0.336 31.704 31.700 -0.553 0.000 0.855 389 F N 3.694 123.511 119.950 -0.222 0.000 2.095 389 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 389 F C 1.793 177.517 175.800 -0.125 0.000 1.104 389 F CA 1.701 59.630 58.000 -0.118 0.000 1.232 389 F CB -0.575 38.400 39.000 -0.041 0.000 0.987 389 F HN 0.347 nan 8.300 nan 0.000 0.475 390 N N 0.560 119.160 118.700 -0.167 0.000 2.668 390 N HA -0.176 4.564 4.740 -0.000 0.000 0.201 390 N C 1.273 176.611 175.510 -0.287 0.000 1.408 390 N CA 0.505 53.418 53.050 -0.228 0.000 0.905 390 N CB -0.388 38.038 38.487 -0.101 0.000 1.093 390 N HN 0.318 nan 8.380 nan 0.000 0.453 391 R N -0.187 120.092 120.500 -0.369 0.000 2.419 391 R HA 0.381 4.721 4.340 -0.000 0.000 0.235 391 R C 0.110 176.201 176.300 -0.349 0.000 0.899 391 R CA -0.036 55.858 56.100 -0.343 0.000 1.048 391 R CB 0.336 30.396 30.300 -0.401 0.000 1.182 391 R HN 0.145 nan 8.270 nan 0.000 0.544 392 L N 1.872 122.835 121.223 -0.434 0.000 2.281 392 L HA 0.219 4.559 4.340 -0.000 0.000 0.285 392 L C 0.108 176.808 176.870 -0.283 0.000 1.074 392 L CA -0.052 54.588 54.840 -0.334 0.000 0.817 392 L CB 1.258 43.094 42.059 -0.371 0.000 1.168 392 L HN 0.341 nan 8.230 nan 0.000 0.434 393 T N 2.851 117.307 114.554 -0.163 0.000 4.881 393 T HA -0.266 4.084 4.350 -0.000 0.000 0.318 393 T C 0.505 175.127 174.700 -0.130 0.000 1.054 393 T CA 1.080 63.108 62.100 -0.119 0.000 2.138 393 T CB -1.613 67.195 68.868 -0.100 0.000 2.039 393 T HN 0.634 nan 8.240 nan 0.000 0.926 394 I N 0.000 120.471 120.570 -0.164 0.000 2.984 394 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 394 I CA 0.000 61.212 61.300 -0.146 0.000 1.566 394 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494